Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38044 -1.99329 0.97509 C -0.70037 -1.48636 -0.41566 C -1.61643 -0.27092 -0.29615 C -1.09198 0.74012 0.65572 C 0.21794 0.31881 1.27722 C 0.10859 -1.06873 1.81697 H -0.53387 -3.03787 1.19993 H -1.06065 -2.26232 -1.12036 H 0.60754 1.05374 2.00382 H 0.41623 -1.25469 2.83861 O 1.80055 1.59796 -1.13939 O 1.02919 -0.89456 -1.22709 S 1.87036 0.33949 -0.41063 C -2.75025 -0.16839 -0.99021 H -3.0966 -0.92191 -1.68372 H -3.4129 0.68454 -0.92562 C -1.68176 1.90395 0.93979 H -1.27478 2.62735 1.63061 H -2.60888 2.22721 0.48835 Add virtual bond connecting atoms O12 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5098 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4928 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4559 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.7021 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0234 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.9813 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7455 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.7204 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 106.7946 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.336 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 108.3655 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 103.3149 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3625 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 122.054 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 125.5833 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3606 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 125.0317 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 122.6044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1597 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.0265 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 113.9823 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 116.1046 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 125.2191 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 118.6751 calculate D2E/DX2 analytically ! ! A22 A(2,12,13) 116.5702 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 111.278 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 123.5576 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 123.389 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0495 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.6069 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 123.4197 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9656 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.178 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.379 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 63.5641 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 128.2735 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.1695 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) -114.9844 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0694 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -178.3209 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1107 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.4346 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) -129.7174 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.9101 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -0.062 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) -65.2978 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,14) 114.5503 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,13) -59.741 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) 57.253 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,13) 178.9055 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.163 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) 179.1868 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 179.9954 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,17) -0.6548 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -0.4786 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) -179.7138 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 179.3486 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 0.1135 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -49.984 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -178.7767 calculate D2E/DX2 analytically ! ! D30 D(17,4,5,6) 130.648 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,9) 1.8554 calculate D2E/DX2 analytically ! ! D32 D(3,4,17,18) -179.4398 calculate D2E/DX2 analytically ! ! D33 D(3,4,17,19) -0.5306 calculate D2E/DX2 analytically ! ! D34 D(5,4,17,18) -0.1536 calculate D2E/DX2 analytically ! ! D35 D(5,4,17,19) 178.7556 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 50.7297 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -128.9069 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 179.0003 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.6362 calculate D2E/DX2 analytically ! ! D40 D(2,12,13,11) -107.8213 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380437 -1.993290 0.975091 2 6 0 -0.700366 -1.486360 -0.415661 3 6 0 -1.616428 -0.270916 -0.296154 4 6 0 -1.091977 0.740122 0.655723 5 6 0 0.217939 0.318809 1.277219 6 6 0 0.108587 -1.068730 1.816967 7 1 0 -0.533868 -3.037866 1.199932 8 1 0 -1.060648 -2.262322 -1.120359 9 1 0 0.607536 1.053736 2.003825 10 1 0 0.416227 -1.254686 2.838614 11 8 0 1.800547 1.597957 -1.139388 12 8 0 1.029186 -0.894558 -1.227093 13 16 0 1.870357 0.339486 -0.410629 14 6 0 -2.750248 -0.168392 -0.990211 15 1 0 -3.096596 -0.921905 -1.683718 16 1 0 -3.412902 0.684536 -0.925617 17 6 0 -1.681757 1.903955 0.939792 18 1 0 -1.274779 2.627355 1.630615 19 1 0 -2.608879 2.227210 0.488350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514438 0.000000 3 C 2.471904 1.526681 0.000000 4 C 2.842504 2.501688 1.484357 0.000000 5 C 2.407309 2.639652 2.487605 1.509848 0.000000 6 C 1.342651 2.411109 2.842088 2.462070 1.492833 7 H 1.079460 2.246115 3.326593 3.857569 3.440705 8 H 2.219454 1.108386 2.225737 3.488570 3.747720 9 H 3.364335 3.743876 3.462748 2.191821 1.104473 10 H 2.157065 3.448298 3.863452 3.319481 2.225569 11 O 4.703697 4.036256 3.984902 3.510697 3.159249 12 O 2.836170 2.000000 2.873125 3.273607 2.898612 13 S 3.525356 3.153150 3.541661 3.173804 2.362147 14 C 3.578920 2.503830 1.333332 2.506862 3.766794 15 H 3.949006 2.769205 2.130732 3.500545 4.614397 16 H 4.469820 3.511509 2.129890 2.808989 4.262540 17 C 4.108917 3.780822 2.502378 1.335306 2.497076 18 H 4.751833 4.630318 3.497018 2.132013 2.771729 19 H 4.797446 4.272032 2.800186 2.130830 3.500744 6 7 8 9 10 6 C 0.000000 7 H 2.161244 0.000000 8 H 3.379298 2.502542 0.000000 9 H 2.188316 4.323223 4.851763 0.000000 10 H 1.083044 2.601478 4.343956 2.462171 0.000000 11 O 4.325966 5.693221 4.805055 3.405765 5.087083 12 O 3.184986 3.595463 2.499915 3.796375 4.127394 13 S 3.170030 4.447551 3.982953 2.816816 3.900443 14 C 4.106555 4.235912 2.693739 4.661820 5.085912 15 H 4.748637 4.400034 2.501834 5.587640 5.736040 16 H 4.795476 5.163630 3.775579 4.988172 5.708962 17 C 3.579333 5.080051 4.689122 2.663813 4.240763 18 H 3.950883 5.729674 5.614504 2.481667 4.403295 19 H 4.473596 5.703775 5.014066 3.744200 5.176737 11 12 13 14 15 11 O 0.000000 12 O 2.610617 0.000000 13 S 1.455923 1.702071 0.000000 14 C 4.883848 3.855846 4.684426 0.000000 15 H 5.534258 4.151063 5.280387 1.081060 0.000000 16 H 5.297177 4.724041 5.319501 1.082021 1.804278 17 C 4.067316 4.458281 4.109587 3.026749 4.107318 18 H 4.264997 5.087102 4.392368 4.106329 5.186624 19 H 4.742206 5.091531 4.943198 2.818694 3.856510 16 17 18 19 16 H 0.000000 17 C 2.821984 0.000000 18 H 3.857517 1.079896 0.000000 19 H 2.241785 1.080671 1.801307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794123 -1.950223 0.664241 2 6 0 -0.758229 -1.295775 -0.701018 3 6 0 -1.478828 0.047712 -0.620182 4 6 0 -0.995220 0.880909 0.509076 5 6 0 0.088992 0.195475 1.305510 6 6 0 -0.337260 -1.187842 1.670603 7 1 0 -1.149114 -2.966123 0.748872 8 1 0 -1.093435 -1.944425 -1.534930 9 1 0 0.441990 0.797157 2.161798 10 1 0 -0.264134 -1.498021 2.705700 11 8 0 2.285669 1.354345 -0.647050 12 8 0 1.165639 -0.954283 -1.127768 13 16 0 2.016935 0.053089 -0.051878 14 6 0 -2.428313 0.394863 -1.489514 15 1 0 -2.748656 -0.234959 -2.307680 16 1 0 -2.949492 1.342470 -1.455154 17 6 0 -1.439294 2.105340 0.803369 18 1 0 -1.064396 2.695301 1.626517 19 1 0 -2.200536 2.615930 0.230955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3219433 0.8878179 0.7981784 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.500674761635 -3.685387937208 1.255234430319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.432844958736 -2.448660215808 -1.324731771125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.794580224795 0.090162647830 -1.171973640506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.880692933905 1.664676674404 0.962013652127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.168170279160 0.369393908766 2.467055507210 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.637329791711 -2.244696635263 3.156981378595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.171510358703 -5.605160670305 1.415162213978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.066292797278 -3.674431327233 -2.900597099082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.835239290360 1.506409349152 4.085206697440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.499141399580 -2.830849343865 5.113031746029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 4.319287705019 2.559340691026 -1.222746476747 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 2.202738366613 -1.803334289513 -2.131173233053 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S13 Shell 13 SPD 6 bf 37 - 45 3.811455716199 0.100324610821 -0.098034533668 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom C14 Shell 14 SP 6 bf 46 - 49 -4.588846618426 0.746182070413 -2.814774046870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.194207797577 -0.444008423419 -4.360883632987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.573732351900 2.536901391886 -2.749843212106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -2.719872346800 3.978516422942 1.518147952267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.011416171935 5.093381187247 3.073671405928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.158410304544 4.943391234843 0.436441325789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6566366894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.834844147878E-01 A.U. after 22 cycles NFock= 21 Conv=0.59D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.89D-06 Max=6.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.44D-07 Max=5.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.03D-07 Max=7.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.69D-09 Max=4.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13725 -1.09226 -1.01330 -0.98126 -0.95904 Alpha occ. eigenvalues -- -0.88074 -0.84956 -0.76871 -0.75830 -0.70890 Alpha occ. eigenvalues -- -0.63397 -0.61272 -0.59872 -0.55895 -0.54685 Alpha occ. eigenvalues -- -0.53734 -0.51892 -0.50499 -0.49217 -0.48848 Alpha occ. eigenvalues -- -0.47036 -0.45108 -0.44090 -0.42482 -0.40196 Alpha occ. eigenvalues -- -0.39416 -0.37587 -0.36450 -0.30637 Alpha virt. eigenvalues -- -0.04349 -0.03066 0.01149 0.02666 0.03758 Alpha virt. eigenvalues -- 0.05013 0.07180 0.11758 0.12539 0.13908 Alpha virt. eigenvalues -- 0.14799 0.16004 0.17685 0.19095 0.19269 Alpha virt. eigenvalues -- 0.19707 0.20221 0.20519 0.20580 0.20958 Alpha virt. eigenvalues -- 0.21359 0.21508 0.21565 0.21879 0.22257 Alpha virt. eigenvalues -- 0.22891 0.23975 0.25674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13725 -1.09226 -1.01330 -0.98126 -0.95904 1 1 C 1S 0.02892 0.35421 0.36296 -0.14558 -0.09193 2 1PX 0.00479 0.02862 0.05745 0.02260 0.00350 3 1PY 0.01554 0.13064 0.07159 0.00223 -0.00874 4 1PZ 0.00053 -0.00021 0.08961 0.09275 -0.03546 5 2 C 1S 0.02888 0.34599 0.05932 -0.30940 0.01305 6 1PX 0.00134 -0.05364 0.05763 0.07983 0.05119 7 1PY 0.01278 0.06193 -0.09664 -0.00756 0.02695 8 1PZ 0.01262 0.10149 0.11406 0.01413 -0.02995 9 3 C 1S 0.03812 0.41173 -0.35344 -0.23155 0.01473 10 1PX 0.01129 0.03002 0.11512 0.08068 0.00858 11 1PY 0.00012 -0.02339 -0.11946 0.13860 0.00270 12 1PZ 0.00989 0.04954 0.07792 0.17476 -0.01318 13 4 C 1S 0.05065 0.36124 -0.24229 0.40680 -0.00884 14 1PX 0.01445 -0.00413 0.10236 0.02313 0.00732 15 1PY -0.01046 -0.07588 -0.09543 0.15195 -0.00300 16 1PZ -0.00171 -0.02856 0.08457 0.13245 -0.01466 17 5 C 1S 0.06664 0.28159 0.13508 0.28241 -0.00905 18 1PX 0.01419 -0.10393 0.00446 -0.07851 0.03197 19 1PY 0.00080 -0.05926 -0.13934 0.07747 0.01278 20 1PZ -0.02730 -0.04531 0.04161 -0.00036 -0.03039 21 6 C 1S 0.03567 0.34704 0.40236 0.07548 -0.09733 22 1PX 0.00253 -0.03291 -0.02048 0.02641 0.02204 23 1PY 0.00939 0.02106 -0.04794 0.09748 0.02159 24 1PZ -0.01522 -0.12174 -0.08511 0.03673 0.00833 25 7 H 1S 0.00669 0.10562 0.12977 -0.06840 -0.03964 26 8 H 1S 0.00626 0.11434 0.00145 -0.15648 0.00519 27 9 H 1S 0.02514 0.08666 0.03963 0.14211 -0.00812 28 10 H 1S 0.00966 0.10487 0.15222 0.04003 -0.04313 29 11 O 1S 0.65955 -0.10326 -0.03935 -0.04747 -0.30263 30 1PX -0.07157 0.00046 -0.00295 -0.00412 -0.02170 31 1PY -0.28952 0.03505 0.00320 0.00903 0.00255 32 1PZ 0.12335 -0.01453 -0.00387 -0.00020 -0.04679 33 12 O 1S 0.13076 0.03974 0.07776 -0.00322 0.81487 34 1PX 0.04853 -0.03463 -0.00103 0.03026 0.07977 35 1PY 0.08758 -0.00029 0.00653 0.00909 0.11898 36 1PZ 0.05793 0.02331 0.02968 0.00384 0.14799 37 13 S 1S 0.55280 -0.02130 0.03770 0.01620 0.23290 38 1PX 0.00113 -0.05116 -0.03278 -0.02804 -0.16931 39 1PY 0.26429 -0.04995 -0.03548 -0.01297 -0.25471 40 1PZ -0.17830 0.03124 0.00354 0.02117 -0.12641 41 1D 0 -0.02395 0.00231 0.00097 0.00201 0.01083 42 1D+1 -0.00679 0.00025 0.00098 -0.00102 0.02843 43 1D-1 -0.04476 0.00766 0.00457 0.00528 0.04764 44 1D+2 -0.06024 0.01112 0.00302 0.00422 0.01448 45 1D-2 0.03644 -0.00280 0.00252 -0.00199 0.01589 46 14 C 1S 0.01275 0.21232 -0.39762 -0.29859 0.01534 47 1PX 0.00698 0.07882 -0.08313 -0.05835 0.00572 48 1PY -0.00158 -0.03185 0.00827 0.07560 -0.00066 49 1PZ 0.00625 0.07784 -0.08563 -0.02131 -0.00035 50 15 H 1S 0.00370 0.07250 -0.14324 -0.14369 0.00672 51 16 H 1S 0.00441 0.07333 -0.16566 -0.08572 0.00535 52 17 C 1S 0.01924 0.16432 -0.25367 0.43105 -0.01447 53 1PX 0.00648 0.02506 -0.00513 0.06706 -0.00056 54 1PY -0.01179 -0.09243 0.07594 -0.12027 0.00391 55 1PZ -0.00234 -0.02590 0.05098 0.00061 -0.00279 56 18 H 1S 0.00708 0.05169 -0.08041 0.18079 -0.00688 57 19 H 1S 0.00558 0.05969 -0.11774 0.14631 -0.00466 6 7 8 9 10 O O O O O Eigenvalues -- -0.88074 -0.84956 -0.76871 -0.75830 -0.70890 1 1 C 1S 0.13508 0.35188 -0.05998 0.12131 0.26889 2 1PX -0.06331 0.01104 -0.01071 -0.02030 -0.06090 3 1PY -0.03487 -0.09220 -0.01794 -0.04287 -0.15685 4 1PZ -0.26938 0.12937 -0.17836 0.00655 -0.11225 5 2 C 1S 0.44199 -0.11207 0.25705 -0.08283 -0.11781 6 1PX -0.03711 0.03600 -0.03609 -0.04109 0.07849 7 1PY -0.07180 -0.14538 -0.15517 -0.00273 -0.19220 8 1PZ 0.02758 0.05709 -0.11237 0.10071 0.15376 9 3 C 1S -0.01482 -0.16505 -0.25653 0.04138 -0.20502 10 1PX 0.18743 -0.14676 -0.07117 -0.00177 -0.05109 11 1PY -0.15299 0.08582 -0.18930 0.05516 0.14337 12 1PZ 0.12570 -0.08805 -0.21611 0.05345 0.07316 13 4 C 1S 0.11249 -0.11233 -0.21130 0.03278 0.19744 14 1PX -0.03353 -0.16357 0.12758 -0.02336 0.14105 15 1PY 0.07932 0.27154 0.15107 -0.01221 -0.04968 16 1PZ -0.01173 0.00183 0.23917 -0.07590 0.10814 17 5 C 1S -0.21766 -0.37030 0.27929 -0.08586 0.16048 18 1PX -0.01821 0.03795 0.10671 0.07036 -0.06975 19 1PY 0.11900 -0.03912 0.04987 0.02018 0.20890 20 1PZ -0.10169 0.02822 0.14063 -0.11090 -0.10777 21 6 C 1S -0.35726 0.13351 -0.04048 -0.08970 -0.26495 22 1PX -0.04751 -0.08619 0.09512 -0.02788 -0.06305 23 1PY -0.05973 -0.27467 0.15702 -0.08890 -0.00647 24 1PZ -0.09398 -0.03110 0.05024 -0.08371 -0.20944 25 7 H 1S 0.07947 0.21236 -0.02133 0.08323 0.22502 26 8 H 1S 0.21426 -0.03047 0.23444 -0.07993 -0.06835 27 9 H 1S -0.10923 -0.16055 0.23396 -0.06966 0.07840 28 10 H 1S -0.20575 0.08447 -0.00923 -0.07649 -0.25288 29 11 O 1S 0.05154 0.04831 -0.13309 -0.49268 0.07737 30 1PX 0.00382 0.01363 -0.02250 -0.05808 0.00070 31 1PY 0.00598 -0.00074 -0.04502 -0.21244 0.05394 32 1PZ -0.00392 -0.01620 0.04280 0.09366 -0.01471 33 12 O 1S 0.01971 0.11759 -0.11524 -0.42555 0.06389 34 1PX -0.07122 0.03644 -0.02589 0.15696 0.00004 35 1PY -0.02563 -0.00763 0.00470 0.14562 -0.03553 36 1PZ -0.00552 -0.00897 0.03646 0.15775 -0.01779 37 13 S 1S -0.05749 -0.04233 0.16025 0.55373 -0.09291 38 1PX 0.01999 0.04589 -0.03730 -0.03994 -0.02282 39 1PY 0.02269 -0.01791 -0.00058 -0.08069 0.01668 40 1PZ -0.01613 -0.06217 0.07294 0.03970 0.01094 41 1D 0 -0.00371 0.00002 0.00076 0.00434 -0.00112 42 1D+1 0.00072 0.00677 -0.00578 0.00699 -0.00304 43 1D-1 -0.00601 0.00124 0.00103 0.01682 0.00192 44 1D+2 -0.00207 -0.00772 0.00511 0.00773 0.00094 45 1D-2 -0.00061 0.00474 -0.00339 0.00032 -0.00341 46 14 C 1S -0.38995 0.17089 0.18253 -0.02464 0.20042 47 1PX 0.01827 -0.06149 -0.11144 0.01359 -0.18283 48 1PY -0.02997 0.05181 -0.05431 0.02314 0.11280 49 1PZ 0.00514 -0.02996 -0.16713 0.03746 -0.12286 50 15 H 1S -0.17362 0.08486 0.19857 -0.03922 0.14855 51 16 H 1S -0.19370 0.12666 0.09189 -0.00392 0.19732 52 17 C 1S 0.19497 0.37753 0.19121 -0.02502 -0.20984 53 1PX 0.01573 -0.05294 0.02477 -0.00946 0.11248 54 1PY -0.02196 0.06077 0.13368 -0.01846 -0.18377 55 1PZ -0.00271 -0.01843 0.11539 -0.03502 0.00187 56 18 H 1S 0.08478 0.17404 0.18848 -0.03530 -0.13807 57 19 H 1S 0.07233 0.21984 0.08797 -0.00336 -0.19215 11 12 13 14 15 O O O O O Eigenvalues -- -0.63397 -0.61272 -0.59872 -0.55895 -0.54685 1 1 C 1S -0.04624 0.17058 0.02620 -0.01438 -0.02087 2 1PX 0.14587 -0.08013 0.01017 -0.15118 -0.14093 3 1PY 0.39926 -0.12116 -0.10793 -0.00497 -0.28187 4 1PZ 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7 H 1S 0.82673 26 8 H 1S 0.86591 27 9 H 1S 0.84852 28 10 H 1S 0.86314 29 11 O 1S 1.88456 30 1PX 1.65076 31 1PY 1.42093 32 1PZ 1.65294 33 12 O 1S 1.94619 34 1PX 1.45632 35 1PY 1.65811 36 1PZ 1.62055 37 13 S 1S 1.88675 38 1PX 0.91960 39 1PY 0.78102 40 1PZ 0.88406 41 1D 0 0.04514 42 1D+1 0.03920 43 1D-1 0.08183 44 1D+2 0.08177 45 1D-2 0.11685 46 14 C 1S 1.12312 47 1PX 1.02793 48 1PY 1.11432 49 1PZ 1.03171 50 15 H 1S 0.84370 51 16 H 1S 0.83319 52 17 C 1S 1.11928 53 1PX 1.10915 54 1PY 1.04449 55 1PZ 1.12469 56 18 H 1S 0.83679 57 19 H 1S 0.83990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.346462 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.730893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.055425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.879969 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.427498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.980576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865907 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863136 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.609204 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.681176 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.836226 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.297083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843698 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833195 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.397611 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836791 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839896 Mulliken charges: 1 1 C -0.346462 2 C 0.269107 3 C -0.055425 4 C 0.120031 5 C -0.427498 6 C 0.019424 7 H 0.173270 8 H 0.134093 9 H 0.151475 10 H 0.136864 11 O -0.609204 12 O -0.681176 13 S 1.163774 14 C -0.297083 15 H 0.156302 16 H 0.166805 17 C -0.397611 18 H 0.163209 19 H 0.160104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173192 2 C 0.403200 3 C -0.055425 4 C 0.120031 5 C -0.276023 6 C 0.156288 11 O -0.609204 12 O -0.681176 13 S 1.163774 14 C 0.026024 17 C -0.074298 APT charges: 1 1 C -0.346462 2 C 0.269107 3 C -0.055425 4 C 0.120031 5 C -0.427498 6 C 0.019424 7 H 0.173270 8 H 0.134093 9 H 0.151475 10 H 0.136864 11 O -0.609204 12 O -0.681176 13 S 1.163774 14 C -0.297083 15 H 0.156302 16 H 0.166805 17 C -0.397611 18 H 0.163209 19 H 0.160104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173192 2 C 0.403200 3 C -0.055425 4 C 0.120031 5 C -0.276023 6 C 0.156288 11 O -0.609204 12 O -0.681176 13 S 1.163774 14 C 0.026024 17 C -0.074298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2794 Y= -1.6002 Z= 2.9937 Tot= 4.0888 N-N= 3.396566366894D+02 E-N=-6.086673082656D+02 KE=-3.393409940867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.137246 -0.872243 2 O -1.092260 -1.093736 3 O -1.013302 -1.014240 4 O -0.981257 -0.992185 5 O -0.959039 -0.783899 6 O -0.880742 -0.884439 7 O -0.849565 -0.862515 8 O -0.768705 -0.766314 9 O -0.758300 -0.638696 10 O -0.708901 -0.719808 11 O -0.633970 -0.626532 12 O -0.612718 -0.620408 13 O -0.598724 -0.577987 14 O -0.558950 -0.436338 15 O -0.546854 -0.513121 16 O -0.537343 -0.430233 17 O -0.518923 -0.520367 18 O -0.504995 -0.507588 19 O -0.492172 -0.475517 20 O -0.488481 -0.355531 21 O -0.470357 -0.394223 22 O -0.451075 -0.444043 23 O -0.440898 -0.446202 24 O -0.424820 -0.375446 25 O -0.401960 -0.360704 26 O -0.394156 -0.287929 27 O -0.375867 -0.316633 28 O -0.364500 -0.331471 29 O -0.306370 -0.318702 30 V -0.043493 -0.290972 31 V -0.030657 -0.193530 32 V 0.011495 -0.264783 33 V 0.026656 -0.144801 34 V 0.037576 -0.204794 35 V 0.050129 -0.133497 36 V 0.071804 -0.245446 37 V 0.117576 -0.219802 38 V 0.125389 -0.220946 39 V 0.139079 -0.237085 40 V 0.147995 -0.202271 41 V 0.160041 -0.235456 42 V 0.176846 -0.255266 43 V 0.190949 -0.187392 44 V 0.192692 -0.093793 45 V 0.197072 -0.224235 46 V 0.202213 -0.229455 47 V 0.205190 -0.202016 48 V 0.205802 -0.133043 49 V 0.209579 -0.210653 50 V 0.213587 -0.200883 51 V 0.215081 -0.257361 52 V 0.215655 -0.128220 53 V 0.218794 -0.110135 54 V 0.222573 -0.245589 55 V 0.228915 -0.229450 56 V 0.239753 -0.254486 57 V 0.256740 -0.025279 Total kinetic energy from orbitals=-3.393409940867D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.616 17.361 101.244 -0.194 9.536 85.277 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428249 0.005355004 -0.051655467 2 6 0.005618710 -0.001032540 0.024243352 3 6 0.031940997 -0.004193222 -0.007365027 4 6 0.027960203 -0.008098180 -0.004819131 5 6 0.003975472 -0.005948729 0.006441193 6 6 0.013031666 0.041269816 -0.011442524 7 1 0.002367448 -0.000341452 -0.002307254 8 1 0.018732096 0.010087310 -0.003998382 9 1 0.001975982 -0.004621611 -0.009336829 10 1 0.002470143 -0.000811685 -0.000404318 11 8 0.000551236 -0.009297713 0.013203451 12 8 -0.024208977 0.023284897 0.061747964 13 16 -0.081988182 -0.044862280 -0.011362848 14 6 -0.000579818 -0.002587453 -0.003301502 15 1 -0.000124158 0.000165658 -0.000944947 16 1 -0.000836973 -0.000253669 0.001640693 17 6 -0.001537716 0.002424133 -0.000957053 18 1 0.000086546 -0.000303599 -0.000376410 19 1 0.000137077 -0.000234686 0.000995040 ------------------------------------------------------------------- Cartesian Forces: Max 0.081988182 RMS 0.019679257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.195445779 RMS 0.031537718 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32038 -0.00715 0.00209 0.00841 0.00960 Eigenvalues --- 0.01422 0.01751 0.01847 0.01939 0.02373 Eigenvalues --- 0.03036 0.03102 0.03689 0.04344 0.04497 Eigenvalues --- 0.04952 0.05636 0.06314 0.07829 0.08483 Eigenvalues --- 0.08577 0.09423 0.09859 0.10144 0.10588 Eigenvalues --- 0.10647 0.12913 0.13256 0.14040 0.15177 Eigenvalues --- 0.15419 0.21398 0.22941 0.24292 0.24784 Eigenvalues --- 0.26301 0.26805 0.26934 0.27723 0.27894 Eigenvalues --- 0.28185 0.28302 0.30233 0.31539 0.36271 Eigenvalues --- 0.38909 0.41452 0.48641 0.70916 0.77152 Eigenvalues --- 0.78246 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D15 1 0.56470 0.50900 -0.38086 -0.19113 -0.16235 D3 A9 D16 D6 R1 1 0.14627 -0.13994 -0.13669 0.13488 -0.13090 RFO step: Lambda0=7.294545320D-02 Lambda=-1.41726238D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.06117318 RMS(Int)= 0.00181207 Iteration 2 RMS(Cart)= 0.00232479 RMS(Int)= 0.00063712 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00063711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.05200 0.00000 -0.07460 -0.07422 2.78765 R2 2.53724 0.01954 0.00000 0.02866 0.02876 2.56600 R3 2.03988 -0.00049 0.00000 0.00290 0.00290 2.04278 R4 2.88501 -0.03180 0.00000 -0.02679 -0.02641 2.85860 R5 2.09455 -0.01061 0.00000 -0.01126 -0.01126 2.08329 R6 3.77945 -0.12629 0.00000 0.19266 0.19266 3.97211 R7 2.80503 0.00127 0.00000 0.00414 0.00404 2.80907 R8 2.51963 0.00246 0.00000 0.00413 0.00413 2.52376 R9 2.85320 -0.01452 0.00000 -0.00781 -0.00827 2.84493 R10 2.52336 0.00215 0.00000 0.00106 0.00106 2.52442 R11 2.82105 -0.02565 0.00000 -0.04195 -0.04225 2.77880 R12 2.08715 -0.00852 0.00000 -0.00077 -0.00077 2.08638 R13 2.04666 0.00046 0.00000 0.00271 0.00271 2.04937 R14 2.75130 -0.01467 0.00000 -0.00630 -0.00630 2.74500 R15 3.21645 -0.07863 0.00000 -0.15976 -0.15976 3.05669 R16 2.04291 0.00053 0.00000 0.00027 0.00027 2.04318 R17 2.04472 0.00041 0.00000 0.00075 0.00075 2.04547 R18 2.04071 -0.00041 0.00000 -0.00010 -0.00010 2.04061 R19 2.04217 -0.00060 0.00000 -0.00073 -0.00073 2.04144 A1 2.00673 -0.01479 0.00000 0.01095 0.01144 2.01817 A2 2.07735 0.00642 0.00000 0.00478 0.00450 2.08185 A3 2.19879 0.00818 0.00000 -0.01598 -0.01625 2.18254 A4 1.89797 0.03969 0.00000 0.03217 0.02965 1.92762 A5 2.00225 0.00086 0.00000 0.02996 0.02846 2.03071 A6 1.86392 -0.04693 0.00000 -0.06499 -0.06539 1.79853 A7 1.99554 0.00093 0.00000 0.02677 0.02514 2.02068 A8 1.89133 -0.04666 0.00000 -0.07607 -0.07629 1.81505 A9 1.80319 0.04263 0.00000 0.03547 0.03678 1.83997 A10 1.96110 -0.01235 0.00000 0.01156 0.01199 1.97308 A11 2.13024 0.00308 0.00000 -0.00720 -0.00742 2.12283 A12 2.19184 0.00926 0.00000 -0.00437 -0.00458 2.18726 A13 1.96106 0.00105 0.00000 0.00699 0.00656 1.96762 A14 2.18221 -0.00090 0.00000 -0.00522 -0.00501 2.17721 A15 2.13985 -0.00024 0.00000 -0.00171 -0.00151 2.13835 A16 1.92265 0.00791 0.00000 0.00904 0.00772 1.93037 A17 1.97268 0.00213 0.00000 -0.00506 -0.00467 1.96802 A18 1.98937 0.00120 0.00000 -0.00191 -0.00150 1.98787 A19 2.02641 0.00247 0.00000 0.01334 0.01321 2.03961 A20 2.18549 -0.00149 0.00000 -0.01528 -0.01521 2.17027 A21 2.07127 -0.00090 0.00000 0.00195 0.00201 2.07329 A22 2.03453 -0.19545 0.00000 -0.00882 -0.00882 2.02571 A23 1.94217 0.01532 0.00000 0.05109 0.05109 1.99326 A24 2.15649 0.00084 0.00000 0.00131 0.00131 2.15780 A25 2.15354 -0.00089 0.00000 -0.00140 -0.00140 2.15214 A26 1.97309 0.00006 0.00000 0.00011 0.00011 1.97319 A27 2.15735 -0.00048 0.00000 -0.00065 -0.00065 2.15670 A28 2.15408 0.00058 0.00000 0.00150 0.00150 2.15558 A29 1.97162 -0.00010 0.00000 -0.00089 -0.00089 1.97073 D1 -0.92813 0.01405 0.00000 0.04838 0.04874 -0.87939 D2 3.09585 -0.02267 0.00000 -0.04101 -0.04185 3.05400 D3 1.10940 -0.04541 0.00000 -0.05900 -0.05902 1.05038 D4 2.23879 0.02151 0.00000 0.05881 0.05941 2.29820 D5 -0.02041 -0.01521 0.00000 -0.03058 -0.03118 -0.05159 D6 -2.00686 -0.03796 0.00000 -0.04857 -0.04835 -2.05521 D7 0.03612 -0.01579 0.00000 -0.01032 -0.01004 0.02608 D8 -3.11229 -0.00233 0.00000 -0.00913 -0.00898 -3.12127 D9 -3.13285 -0.02392 0.00000 -0.02120 -0.02103 3.12931 D10 0.00193 -0.01045 0.00000 -0.02001 -0.01997 -0.01803 D11 0.88025 -0.01098 0.00000 -0.05113 -0.05162 0.82863 D12 -2.26400 -0.01684 0.00000 -0.05398 -0.05456 -2.31855 D13 -3.14002 0.02544 0.00000 0.03962 0.04021 -3.09981 D14 -0.00108 0.01958 0.00000 0.03677 0.03727 0.03619 D15 -1.13966 0.04844 0.00000 0.04943 0.04928 -1.09038 D16 1.99928 0.04258 0.00000 0.04659 0.04634 2.04562 D17 -1.04268 0.00492 0.00000 0.01514 0.01238 -1.03029 D18 0.99925 0.00295 0.00000 -0.02006 -0.01727 0.98199 D19 3.12249 0.00435 0.00000 -0.00675 -0.00678 3.11570 D20 -0.00284 0.01561 0.00000 0.02078 0.02040 0.01756 D21 3.12740 0.00722 0.00000 0.02674 0.02651 -3.12927 D22 3.14151 0.02173 0.00000 0.02375 0.02347 -3.11820 D23 -0.01143 0.01333 0.00000 0.02971 0.02959 0.01816 D24 -0.00835 0.00274 0.00000 -0.00073 -0.00069 -0.00905 D25 -3.13660 0.00185 0.00000 -0.00272 -0.00268 -3.13928 D26 3.13022 -0.00396 0.00000 -0.00395 -0.00398 3.12624 D27 0.00198 -0.00484 0.00000 -0.00593 -0.00597 -0.00399 D28 -0.87239 0.00236 0.00000 0.03018 0.03010 -0.84228 D29 -3.12024 -0.00765 0.00000 0.02927 0.02946 -3.09079 D30 2.28024 0.01052 0.00000 0.02441 0.02417 2.30441 D31 0.03238 0.00051 0.00000 0.02351 0.02353 0.05591 D32 -3.13182 0.00477 0.00000 -0.00058 -0.00065 -3.13246 D33 -0.00926 0.00526 0.00000 -0.00288 -0.00295 -0.01221 D34 -0.00268 -0.00444 0.00000 0.00601 0.00608 0.00340 D35 3.11987 -0.00395 0.00000 0.00371 0.00378 3.12365 D36 0.88540 -0.00198 0.00000 -0.03316 -0.03302 0.85238 D37 -2.24985 -0.01452 0.00000 -0.03419 -0.03395 -2.28380 D38 3.12415 0.00869 0.00000 -0.03389 -0.03402 3.09013 D39 -0.01110 -0.00385 0.00000 -0.03492 -0.03495 -0.04605 D40 -1.88184 0.00986 0.00000 0.01052 0.01052 -1.87132 Item Value Threshold Converged? Maximum Force 0.195446 0.000450 NO RMS Force 0.031538 0.000300 NO Maximum Displacement 0.296058 0.001800 NO RMS Displacement 0.062141 0.001200 NO Predicted change in Energy=-2.362271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387006 -2.003486 0.956421 2 6 0 -0.765115 -1.534022 -0.389961 3 6 0 -1.624496 -0.292783 -0.294743 4 6 0 -1.070753 0.728770 0.632331 5 6 0 0.235567 0.306615 1.250201 6 6 0 0.138803 -1.061350 1.780871 7 1 0 -0.509191 -3.048214 1.205735 8 1 0 -1.112950 -2.304850 -1.097197 9 1 0 0.621521 1.042198 1.977471 10 1 0 0.480592 -1.254820 2.791733 11 8 0 1.711170 1.652970 -0.982721 12 8 0 1.053952 -0.833717 -1.176571 13 16 0 1.779119 0.349402 -0.345451 14 6 0 -2.754363 -0.167740 -0.995725 15 1 0 -3.125252 -0.923887 -1.673723 16 1 0 -3.388378 0.708365 -0.949988 17 6 0 -1.645653 1.904244 0.901202 18 1 0 -1.222086 2.636446 1.572419 19 1 0 -2.573983 2.229993 0.454989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475163 0.000000 3 C 2.454240 1.512705 0.000000 4 C 2.835095 2.501743 1.486495 0.000000 5 C 2.410492 2.660722 2.491178 1.505473 0.000000 6 C 1.357871 2.398541 2.829857 2.446773 1.470477 7 H 1.080992 2.214615 3.329825 3.861315 3.436789 8 H 2.198900 1.102428 2.225764 3.492262 3.761453 9 H 3.366877 3.763563 3.462618 2.184361 1.104067 10 H 2.163700 3.428252 3.857881 3.317276 2.207813 11 O 4.640290 4.079249 3.922492 3.346884 2.996000 12 O 2.827433 2.101949 2.871292 3.198103 2.803450 13 S 3.452977 3.165816 3.464039 3.036732 2.220470 14 C 3.575642 2.488129 1.335519 2.507755 3.769466 15 H 3.947300 2.755096 2.133575 3.502873 4.621533 16 H 4.471774 3.496204 2.131414 2.806339 4.258546 17 C 4.105800 3.776787 2.501531 1.335867 2.492630 18 H 4.754553 4.631690 3.496943 2.132110 2.767072 19 H 4.791309 4.260721 2.797860 2.131859 3.496472 6 7 8 9 10 6 C 0.000000 7 H 2.167558 0.000000 8 H 3.375863 2.494115 0.000000 9 H 2.167160 4.313416 4.864638 0.000000 10 H 1.084478 2.590622 4.331941 2.441142 0.000000 11 O 4.180588 5.640964 4.863445 3.212961 4.920982 12 O 3.104155 3.608711 2.620305 3.695137 4.031563 13 S 3.033497 4.380221 3.996779 2.686255 3.755213 14 C 4.108337 4.264312 2.696622 4.658373 5.098187 15 H 4.754699 4.432586 2.507748 5.588829 5.749080 16 H 4.799009 5.200841 3.778718 4.976019 5.729180 17 C 3.571112 5.090297 4.689759 2.653594 4.251436 18 H 3.945778 5.740909 5.617398 2.470745 4.419026 19 H 4.466554 5.717207 5.010857 3.733639 5.189867 11 12 13 14 15 11 O 0.000000 12 O 2.579366 0.000000 13 S 1.452591 1.617528 0.000000 14 C 4.822462 3.870335 4.608986 0.000000 15 H 5.523464 4.209636 5.238169 1.081202 0.000000 16 H 5.186400 4.707829 5.215107 1.082417 1.804792 17 C 3.857534 4.370519 3.962416 3.020047 4.100947 18 H 4.012474 4.977883 4.232732 4.099596 5.180294 19 H 4.556589 5.020978 4.809035 2.808242 3.844771 16 17 18 19 16 H 0.000000 17 C 2.809648 0.000000 18 H 3.843547 1.079843 0.000000 19 H 2.225432 1.080285 1.800412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798124 -1.941907 0.669852 2 6 0 -0.894983 -1.312091 -0.660582 3 6 0 -1.503404 0.068335 -0.548672 4 6 0 -0.891873 0.888184 0.530006 5 6 0 0.213782 0.166635 1.253432 6 6 0 -0.215358 -1.186730 1.636240 7 1 0 -1.151942 -2.954722 0.802379 8 1 0 -1.287351 -1.944434 -1.473932 9 1 0 0.633719 0.755394 2.087687 10 1 0 -0.055650 -1.516114 2.657069 11 8 0 2.206636 1.337469 -0.652794 12 8 0 1.113598 -0.943468 -1.158483 13 16 0 1.935782 0.005978 -0.139188 14 6 0 -2.483793 0.469641 -1.361937 15 1 0 -2.899645 -0.145721 -2.147682 16 1 0 -2.937035 1.451080 -1.307384 17 6 0 -1.259688 2.134291 0.840604 18 1 0 -0.796347 2.716019 1.623528 19 1 0 -2.039492 2.672698 0.321915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3434161 0.9321100 0.8204889 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1361084725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 -0.004699 -0.024957 0.011717 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605780783554E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142282 0.004243421 -0.041499956 2 6 -0.005886144 -0.001270600 0.029647480 3 6 0.027209011 -0.001523066 -0.008775575 4 6 0.021428451 -0.006301198 -0.007605896 5 6 -0.000542265 -0.004848526 0.012764777 6 6 0.008852284 0.031879070 -0.009436769 7 1 0.003827475 -0.000856921 -0.001510893 8 1 0.016927181 0.008701140 -0.005783438 9 1 0.002198546 -0.002124932 -0.006900322 10 1 0.003480100 -0.001900404 -0.000848904 11 8 0.000805207 -0.005027084 0.009613088 12 8 -0.017109888 0.016627316 0.047994210 13 16 -0.059202599 -0.036967081 -0.015516152 14 6 -0.000488003 -0.001793103 -0.002575902 15 1 0.000038362 0.000209964 -0.000808728 16 1 -0.000785899 -0.000292802 0.001508406 17 6 -0.001063877 0.001566462 -0.000779956 18 1 0.000199219 -0.000089641 -0.000316119 19 1 -0.000029441 -0.000232015 0.000830651 ------------------------------------------------------------------- Cartesian Forces: Max 0.059202599 RMS 0.015678347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130287375 RMS 0.022095424 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.34417 0.00192 0.00359 0.00863 0.00962 Eigenvalues --- 0.01426 0.01751 0.01847 0.01939 0.02373 Eigenvalues --- 0.03054 0.03114 0.03693 0.04353 0.04494 Eigenvalues --- 0.05287 0.05547 0.06349 0.07829 0.08483 Eigenvalues --- 0.08578 0.09428 0.09862 0.10143 0.10588 Eigenvalues --- 0.10647 0.12907 0.13283 0.14074 0.15182 Eigenvalues --- 0.15553 0.21960 0.22959 0.24286 0.24782 Eigenvalues --- 0.26597 0.26810 0.26945 0.27784 0.27914 Eigenvalues --- 0.28245 0.28302 0.30754 0.32079 0.36291 Eigenvalues --- 0.39442 0.42075 0.49266 0.70905 0.77152 Eigenvalues --- 0.78245 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D15 1 0.59411 0.50160 -0.38647 -0.18721 -0.14705 R1 A9 D3 D16 D6 1 -0.13636 -0.12996 0.12837 -0.12217 0.11835 RFO step: Lambda0=3.012898119D-02 Lambda=-8.75434494D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.05676265 RMS(Int)= 0.00248052 Iteration 2 RMS(Cart)= 0.00296812 RMS(Int)= 0.00074199 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00074199 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78765 -0.03812 0.00000 -0.09336 -0.09319 2.69447 R2 2.56600 0.01625 0.00000 0.03977 0.03989 2.60589 R3 2.04278 0.00005 0.00000 0.00312 0.00312 2.04590 R4 2.85860 -0.02247 0.00000 -0.02822 -0.02807 2.83052 R5 2.08329 -0.00771 0.00000 -0.01035 -0.01035 2.07294 R6 3.97211 -0.08955 0.00000 -0.01352 -0.01352 3.95859 R7 2.80907 0.00165 0.00000 0.00232 0.00220 2.81127 R8 2.52376 0.00185 0.00000 0.00426 0.00426 2.52803 R9 2.84493 -0.01015 0.00000 -0.02680 -0.02704 2.81789 R10 2.52442 0.00143 0.00000 0.00326 0.00326 2.52768 R11 2.77880 -0.01966 0.00000 -0.07655 -0.07662 2.70218 R12 2.08638 -0.00519 0.00000 -0.00705 -0.00705 2.07934 R13 2.04937 0.00064 0.00000 0.00457 0.00457 2.05394 R14 2.74500 -0.00877 0.00000 -0.01322 -0.01322 2.73177 R15 3.05669 -0.05993 0.00000 -0.21184 -0.21184 2.84484 R16 2.04318 0.00035 0.00000 -0.00023 -0.00023 2.04295 R17 2.04547 0.00029 0.00000 0.00023 0.00023 2.04570 R18 2.04061 -0.00018 0.00000 -0.00043 -0.00043 2.04018 R19 2.04144 -0.00039 0.00000 -0.00131 -0.00131 2.04013 A1 2.01817 -0.00829 0.00000 0.01327 0.01283 2.03100 A2 2.08185 0.00446 0.00000 0.01222 0.01236 2.09421 A3 2.18254 0.00363 0.00000 -0.02610 -0.02595 2.15659 A4 1.92762 0.02758 0.00000 0.04735 0.04437 1.97199 A5 2.03071 0.00101 0.00000 0.02785 0.02581 2.05652 A6 1.79853 -0.03350 0.00000 -0.04735 -0.04618 1.75235 A7 2.02068 0.00080 0.00000 0.01692 0.01423 2.03491 A8 1.81505 -0.03518 0.00000 -0.07158 -0.07068 1.74437 A9 1.83997 0.02902 0.00000 -0.00065 -0.00028 1.83969 A10 1.97308 -0.00680 0.00000 0.01267 0.01210 1.98518 A11 2.12283 0.00129 0.00000 -0.00868 -0.00840 2.11442 A12 2.18726 0.00549 0.00000 -0.00396 -0.00368 2.18358 A13 1.96762 0.00140 0.00000 0.00707 0.00610 1.97372 A14 2.17721 -0.00099 0.00000 -0.00688 -0.00642 2.17079 A15 2.13835 -0.00043 0.00000 -0.00014 0.00032 2.13866 A16 1.93037 0.00596 0.00000 0.04475 0.04199 1.97236 A17 1.96802 0.00266 0.00000 0.01747 0.01556 1.98358 A18 1.98787 0.00254 0.00000 0.02902 0.02741 2.01528 A19 2.03961 0.00215 0.00000 0.01402 0.01337 2.05298 A20 2.17027 -0.00216 0.00000 -0.02476 -0.02447 2.14580 A21 2.07329 0.00006 0.00000 0.01081 0.01109 2.08438 A22 2.02571 -0.13029 0.00000 0.03601 0.03601 2.06173 A23 1.99326 0.01570 0.00000 0.09460 0.09460 2.08786 A24 2.15780 0.00062 0.00000 0.00116 0.00116 2.15896 A25 2.15214 -0.00069 0.00000 -0.00172 -0.00172 2.15042 A26 1.97319 0.00008 0.00000 0.00059 0.00059 1.97378 A27 2.15670 -0.00036 0.00000 -0.00156 -0.00156 2.15514 A28 2.15558 0.00042 0.00000 0.00126 0.00126 2.15684 A29 1.97073 -0.00005 0.00000 0.00032 0.00032 1.97106 D1 -0.87939 0.01403 0.00000 0.07114 0.07197 -0.80742 D2 3.05400 -0.01755 0.00000 -0.03296 -0.03381 3.02019 D3 1.05038 -0.03147 0.00000 -0.01475 -0.01506 1.03532 D4 2.29820 0.01956 0.00000 0.08935 0.09036 2.38856 D5 -0.05159 -0.01202 0.00000 -0.01475 -0.01542 -0.06701 D6 -2.05521 -0.02594 0.00000 0.00346 0.00332 -2.05188 D7 0.02608 -0.01102 0.00000 0.00035 0.00027 0.02635 D8 -3.12127 -0.00163 0.00000 0.01339 0.01313 -3.10814 D9 3.12931 -0.01691 0.00000 -0.01809 -0.01790 3.11140 D10 -0.01803 -0.00752 0.00000 -0.00504 -0.00505 -0.02308 D11 0.82863 -0.01174 0.00000 -0.06758 -0.06855 0.76008 D12 -2.31855 -0.01527 0.00000 -0.06178 -0.06268 -2.38124 D13 -3.09981 0.01964 0.00000 0.04114 0.04130 -3.05851 D14 0.03619 0.01612 0.00000 0.04694 0.04717 0.08335 D15 -1.09038 0.03253 0.00000 0.00229 0.00264 -1.08774 D16 2.04562 0.02900 0.00000 0.00810 0.00850 2.05412 D17 -1.03029 0.00015 0.00000 -0.00848 -0.00954 -1.03983 D18 0.98199 0.00433 0.00000 -0.00158 -0.00067 0.98132 D19 3.11570 0.00183 0.00000 -0.01722 -0.01707 3.09863 D20 0.01756 0.01039 0.00000 0.00042 0.00033 0.01788 D21 -3.12927 0.00550 0.00000 0.01041 0.01043 -3.11884 D22 -3.11820 0.01409 0.00000 -0.00562 -0.00580 -3.12400 D23 0.01816 0.00919 0.00000 0.00437 0.00431 0.02247 D24 -0.00905 0.00140 0.00000 -0.00668 -0.00669 -0.01573 D25 -3.13928 0.00059 0.00000 -0.01059 -0.01060 3.13331 D26 3.12624 -0.00262 0.00000 -0.00008 -0.00007 3.12617 D27 -0.00399 -0.00343 0.00000 -0.00399 -0.00399 -0.00798 D28 -0.84228 0.00516 0.00000 0.07185 0.07235 -0.76993 D29 -3.09079 -0.00549 0.00000 -0.01957 -0.01969 -3.11047 D30 2.30441 0.00993 0.00000 0.06214 0.06248 2.36689 D31 0.05591 -0.00072 0.00000 -0.02929 -0.02956 0.02635 D32 -3.13246 0.00293 0.00000 -0.00326 -0.00331 -3.13577 D33 -0.01221 0.00330 0.00000 -0.00168 -0.00173 -0.01395 D34 0.00340 -0.00242 0.00000 0.00769 0.00774 0.01114 D35 3.12365 -0.00205 0.00000 0.00926 0.00931 3.13296 D36 0.85238 -0.00493 0.00000 -0.07106 -0.07170 0.78068 D37 -2.28380 -0.01377 0.00000 -0.08323 -0.08396 -2.36776 D38 3.09013 0.00595 0.00000 0.01538 0.01592 3.10605 D39 -0.04605 -0.00289 0.00000 0.00321 0.00366 -0.04239 D40 -1.87132 0.00741 0.00000 0.01828 0.01828 -1.85304 Item Value Threshold Converged? Maximum Force 0.130287 0.000450 NO RMS Force 0.022095 0.000300 NO Maximum Displacement 0.221233 0.001800 NO RMS Displacement 0.056931 0.001200 NO Predicted change in Energy=-2.836626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375935 -2.008028 0.932903 2 6 0 -0.809237 -1.560028 -0.349516 3 6 0 -1.618017 -0.300868 -0.286729 4 6 0 -1.057731 0.725686 0.632729 5 6 0 0.211883 0.295240 1.285692 6 6 0 0.165197 -1.051042 1.765330 7 1 0 -0.434222 -3.058765 1.187209 8 1 0 -1.134841 -2.317184 -1.073397 9 1 0 0.618166 1.035151 1.991532 10 1 0 0.556732 -1.279885 2.753093 11 8 0 1.621164 1.662134 -0.883015 12 8 0 0.987461 -0.798358 -1.111030 13 16 0 1.662047 0.316310 -0.356873 14 6 0 -2.734813 -0.159046 -1.009430 15 1 0 -3.114320 -0.915776 -1.681795 16 1 0 -3.348269 0.732534 -0.984023 17 6 0 -1.620635 1.915852 0.868929 18 1 0 -1.198402 2.652577 1.535658 19 1 0 -2.534732 2.247631 0.400027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425852 0.000000 3 C 2.438169 1.497849 0.000000 4 C 2.833397 2.500208 1.487662 0.000000 5 C 2.403130 2.675558 2.485234 1.491162 0.000000 6 C 1.378978 2.383519 2.820205 2.436205 1.429932 7 H 1.082643 2.179076 3.343629 3.875342 3.417089 8 H 2.167200 1.096953 2.217619 3.489393 3.768783 9 H 3.371924 3.775307 3.460627 2.179621 1.100339 10 H 2.170980 3.401550 3.863746 3.335378 2.180185 11 O 4.555881 4.071093 3.834219 3.217281 2.925365 12 O 2.738579 2.094796 2.777676 3.089695 2.746225 13 S 3.349543 3.102893 3.338361 2.923028 2.191219 14 C 3.571512 2.471048 1.337776 2.508394 3.762576 15 H 3.940611 2.739240 2.136175 3.504423 4.619109 16 H 4.474378 3.479241 2.132583 2.803658 4.244704 17 C 4.117063 3.771567 2.499881 1.337590 2.481572 18 H 4.770849 4.631562 3.495713 2.132599 2.758337 19 H 4.801562 4.247048 2.794074 2.133541 3.484269 6 7 8 9 10 6 C 0.000000 7 H 2.173586 0.000000 8 H 3.369211 2.480151 0.000000 9 H 2.146753 4.302860 4.868776 0.000000 10 H 1.086897 2.568735 4.310387 2.437856 0.000000 11 O 4.061390 5.549533 4.844252 3.108397 4.796850 12 O 3.002235 3.523141 2.610061 3.622710 3.917761 13 S 2.934955 4.262589 3.907849 2.668601 3.666259 14 C 4.111570 4.304220 2.687296 4.655572 5.123196 15 H 4.759853 4.472864 2.500486 5.588462 5.768660 16 H 4.804636 5.251653 3.769354 4.967707 5.767573 17 C 3.577036 5.124031 4.682651 2.654826 4.301597 18 H 3.953345 5.772764 5.613353 2.474632 4.475142 19 H 4.476037 5.761044 4.996820 3.734135 5.247613 11 12 13 14 15 11 O 0.000000 12 O 2.550998 0.000000 13 S 1.445593 1.505425 0.000000 14 C 4.723052 3.778143 4.470367 0.000000 15 H 5.450549 4.142966 5.107557 1.081083 0.000000 16 H 5.056642 4.599816 5.066540 1.082538 1.805143 17 C 3.693635 4.253156 3.851899 3.012446 4.093337 18 H 3.844595 4.867433 4.149938 4.091852 5.172609 19 H 4.388676 4.895629 4.681437 2.796193 3.831064 16 17 18 19 16 H 0.000000 17 C 2.796140 0.000000 18 H 3.828484 1.079616 0.000000 19 H 2.207478 1.079593 1.799838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745734 -1.951345 0.642290 2 6 0 -0.946721 -1.319522 -0.620032 3 6 0 -1.484885 0.072979 -0.498076 4 6 0 -0.823825 0.879856 0.562625 5 6 0 0.258988 0.139068 1.271367 6 6 0 -0.108645 -1.201130 1.608145 7 1 0 -1.041776 -2.982997 0.784315 8 1 0 -1.344309 -1.929501 -1.440493 9 1 0 0.733471 0.716636 2.078849 10 1 0 0.126059 -1.586813 2.596835 11 8 0 2.128989 1.347642 -0.626053 12 8 0 1.034988 -0.896291 -1.150947 13 16 0 1.842019 -0.014407 -0.235915 14 6 0 -2.470450 0.505949 -1.292331 15 1 0 -2.925667 -0.096375 -2.066103 16 1 0 -2.889293 1.502116 -1.228223 17 6 0 -1.154128 2.139088 0.869840 18 1 0 -0.660795 2.713341 1.639532 19 1 0 -1.929412 2.693639 0.362959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3546501 0.9866351 0.8549286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4079453084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.007292 -0.017054 0.002721 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.343157382743E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001831835 -0.001214379 -0.022921539 2 6 -0.015418935 -0.004090337 0.019823541 3 6 0.018511312 0.002796563 -0.009795493 4 6 0.010912482 -0.002899507 -0.010547335 5 6 -0.003942549 0.000136340 0.019656273 6 6 0.004172005 0.017918079 -0.001262473 7 1 0.005194856 -0.001130356 -0.000953782 8 1 0.012541487 0.006412727 -0.006365776 9 1 0.002996112 0.000289736 -0.004832207 10 1 0.004367893 -0.002551926 -0.001718531 11 8 0.002157395 -0.002256188 0.006434565 12 8 -0.017075486 -0.008514017 0.017392219 13 16 -0.025485508 -0.004927349 -0.004216861 14 6 -0.000279370 -0.000341802 -0.001174121 15 1 0.000257811 0.000282555 -0.000464936 16 1 -0.000568760 -0.000474449 0.001062302 17 6 -0.000138348 0.000714539 -0.000475242 18 1 0.000296643 0.000136321 -0.000245833 19 1 -0.000330874 -0.000286549 0.000605229 ------------------------------------------------------------------- Cartesian Forces: Max 0.025485508 RMS 0.008734151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058762870 RMS 0.010597617 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.34355 0.00135 0.00237 0.00838 0.00953 Eigenvalues --- 0.01370 0.01751 0.01849 0.01938 0.02370 Eigenvalues --- 0.03042 0.03205 0.03689 0.04346 0.04408 Eigenvalues --- 0.04578 0.05576 0.07400 0.07806 0.08484 Eigenvalues --- 0.08579 0.09439 0.09845 0.10139 0.10588 Eigenvalues --- 0.10647 0.12884 0.13241 0.14060 0.15211 Eigenvalues --- 0.15295 0.22242 0.22950 0.24280 0.24773 Eigenvalues --- 0.26684 0.26816 0.26957 0.27860 0.27974 Eigenvalues --- 0.28244 0.28365 0.31015 0.33585 0.36520 Eigenvalues --- 0.39818 0.43816 0.50501 0.71228 0.77153 Eigenvalues --- 0.78266 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D15 1 0.59846 0.49966 -0.35780 -0.18491 -0.15651 A9 D3 R1 D16 D6 1 -0.13843 0.13681 -0.13126 -0.12946 0.12398 RFO step: Lambda0=7.975349446D-03 Lambda=-3.84677752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.08363561 RMS(Int)= 0.00468974 Iteration 2 RMS(Cart)= 0.00568253 RMS(Int)= 0.00220693 Iteration 3 RMS(Cart)= 0.00002006 RMS(Int)= 0.00220688 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00220688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69447 -0.01412 0.00000 -0.06707 -0.06699 2.62748 R2 2.60589 0.01429 0.00000 0.04413 0.04443 2.65032 R3 2.04590 0.00059 0.00000 0.00524 0.00524 2.05113 R4 2.83052 -0.00952 0.00000 -0.01865 -0.01890 2.81162 R5 2.07294 -0.00395 0.00000 -0.01267 -0.01267 2.06028 R6 3.95859 -0.04749 0.00000 -0.14023 -0.14023 3.81836 R7 2.81127 0.00278 0.00000 -0.00401 -0.00431 2.80696 R8 2.52803 0.00075 0.00000 0.00430 0.00430 2.53233 R9 2.81789 -0.00149 0.00000 -0.02707 -0.02708 2.79081 R10 2.52768 0.00055 0.00000 0.00484 0.00484 2.53252 R11 2.70218 -0.00743 0.00000 -0.07582 -0.07561 2.62657 R12 2.07934 -0.00180 0.00000 -0.01073 -0.01073 2.06861 R13 2.05394 0.00055 0.00000 0.00531 0.00531 2.05925 R14 2.73177 -0.00450 0.00000 -0.02134 -0.02134 2.71043 R15 2.84484 -0.01466 0.00000 -0.05184 -0.05184 2.79300 R16 2.04295 0.00000 0.00000 -0.00106 -0.00106 2.04189 R17 2.04570 -0.00004 0.00000 -0.00133 -0.00133 2.04437 R18 2.04018 0.00006 0.00000 0.00001 0.00001 2.04019 R19 2.04013 -0.00007 0.00000 -0.00045 -0.00045 2.03968 A1 2.03100 -0.00243 0.00000 0.02561 0.02298 2.05399 A2 2.09421 0.00249 0.00000 0.02194 0.02273 2.11695 A3 2.15659 -0.00020 0.00000 -0.04992 -0.04906 2.10753 A4 1.97199 0.01417 0.00000 0.05972 0.05210 2.02408 A5 2.05652 0.00100 0.00000 0.04959 0.04570 2.10222 A6 1.75235 -0.01526 0.00000 -0.03924 -0.03637 1.71597 A7 2.03491 0.00088 0.00000 0.01177 0.00508 2.03999 A8 1.74437 -0.01979 0.00000 -0.08508 -0.08355 1.66081 A9 1.83969 0.01080 0.00000 -0.05371 -0.05373 1.78596 A10 1.98518 -0.00199 0.00000 0.02594 0.02326 2.00845 A11 2.11442 0.00043 0.00000 -0.01233 -0.01104 2.10338 A12 2.18358 0.00156 0.00000 -0.01362 -0.01232 2.17125 A13 1.97372 0.00265 0.00000 0.01793 0.01545 1.98918 A14 2.17079 -0.00131 0.00000 -0.00846 -0.00734 2.16345 A15 2.13866 -0.00134 0.00000 -0.00956 -0.00839 2.13027 A16 1.97236 0.00402 0.00000 0.07880 0.06970 2.04207 A17 1.98358 0.00255 0.00000 0.03199 0.02333 2.00691 A18 2.01528 0.00282 0.00000 0.05610 0.04888 2.06416 A19 2.05298 0.00070 0.00000 0.02078 0.01838 2.07136 A20 2.14580 -0.00201 0.00000 -0.03850 -0.03761 2.10819 A21 2.08438 0.00128 0.00000 0.01748 0.01830 2.10268 A22 2.06173 -0.05876 0.00000 0.04014 0.04014 2.10187 A23 2.08786 0.01491 0.00000 0.11951 0.11951 2.20737 A24 2.15896 0.00021 0.00000 -0.00123 -0.00123 2.15773 A25 2.15042 -0.00026 0.00000 0.00128 0.00128 2.15170 A26 1.97378 0.00005 0.00000 -0.00003 -0.00003 1.97375 A27 2.15514 -0.00015 0.00000 -0.00131 -0.00132 2.15382 A28 2.15684 0.00011 0.00000 0.00048 0.00048 2.15732 A29 1.97106 0.00004 0.00000 0.00088 0.00088 1.97194 D1 -0.80742 0.01216 0.00000 0.12902 0.13035 -0.67707 D2 3.02019 -0.00983 0.00000 -0.03728 -0.03960 2.98059 D3 1.03532 -0.01331 0.00000 0.03209 0.03155 1.06687 D4 2.38856 0.01476 0.00000 0.17744 0.17948 2.56804 D5 -0.06701 -0.00723 0.00000 0.01114 0.00953 -0.05748 D6 -2.05188 -0.01071 0.00000 0.08051 0.08068 -1.97120 D7 0.02635 -0.00594 0.00000 0.01247 0.01155 0.03789 D8 -3.10814 -0.00090 0.00000 0.05240 0.05118 -3.05696 D9 3.11140 -0.00856 0.00000 -0.03527 -0.03486 3.07655 D10 -0.02308 -0.00352 0.00000 0.00466 0.00478 -0.01830 D11 0.76008 -0.01033 0.00000 -0.12033 -0.12167 0.63841 D12 -2.38124 -0.01113 0.00000 -0.10660 -0.10737 -2.48860 D13 -3.05851 0.01133 0.00000 0.05925 0.05815 -3.00036 D14 0.08335 0.01052 0.00000 0.07297 0.07245 0.15581 D15 -1.08774 0.01230 0.00000 -0.05240 -0.05166 -1.13940 D16 2.05412 0.01149 0.00000 -0.03868 -0.03736 2.01677 D17 -1.03983 -0.00259 0.00000 -0.02123 -0.02053 -1.06037 D18 0.98132 0.00233 0.00000 0.00612 0.00438 0.98570 D19 3.09863 -0.00116 0.00000 -0.03746 -0.03641 3.06222 D20 0.01788 0.00397 0.00000 -0.01809 -0.01749 0.00040 D21 -3.11884 0.00285 0.00000 0.00234 0.00327 -3.11557 D22 -3.12400 0.00482 0.00000 -0.03245 -0.03242 3.12677 D23 0.02247 0.00369 0.00000 -0.01202 -0.01167 0.01080 D24 -0.01573 -0.00006 0.00000 -0.01348 -0.01365 -0.02939 D25 3.13331 -0.00065 0.00000 -0.01781 -0.01798 3.11533 D26 3.12617 -0.00096 0.00000 0.00187 0.00204 3.12821 D27 -0.00798 -0.00155 0.00000 -0.00246 -0.00229 -0.01026 D28 -0.76993 0.00705 0.00000 0.14489 0.14683 -0.62310 D29 -3.11047 -0.00385 0.00000 -0.05174 -0.05168 3.12103 D30 2.36689 0.00816 0.00000 0.12489 0.12652 2.49341 D31 0.02635 -0.00275 0.00000 -0.07174 -0.07199 -0.04564 D32 -3.13577 0.00095 0.00000 -0.00548 -0.00553 -3.14130 D33 -0.01395 0.00125 0.00000 -0.00214 -0.00219 -0.01613 D34 0.01114 -0.00028 0.00000 0.01674 0.01678 0.02792 D35 3.13296 0.00001 0.00000 0.02008 0.02012 -3.13010 D36 0.78068 -0.00745 0.00000 -0.14740 -0.14910 0.63158 D37 -2.36776 -0.01232 0.00000 -0.18612 -0.18885 -2.55661 D38 3.10605 0.00355 0.00000 0.04178 0.04440 -3.13273 D39 -0.04239 -0.00132 0.00000 0.00307 0.00466 -0.03773 D40 -1.85304 0.00245 0.00000 0.00815 0.00815 -1.84490 Item Value Threshold Converged? Maximum Force 0.058763 0.000450 NO RMS Force 0.010598 0.000300 NO Maximum Displacement 0.299427 0.001800 NO RMS Displacement 0.082593 0.001200 NO Predicted change in Energy=-2.002492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350494 -2.021491 0.923548 2 6 0 -0.866114 -1.594726 -0.295150 3 6 0 -1.606542 -0.304383 -0.273392 4 6 0 -1.054151 0.722961 0.646272 5 6 0 0.145548 0.282751 1.386523 6 6 0 0.191973 -1.050222 1.777565 7 1 0 -0.278958 -3.076849 1.166909 8 1 0 -1.160638 -2.319354 -1.054634 9 1 0 0.578471 1.034320 2.054362 10 1 0 0.680014 -1.336259 2.708942 11 8 0 1.536632 1.670333 -0.813639 12 8 0 0.829011 -0.818338 -1.073963 13 16 0 1.521169 0.298112 -0.396524 14 6 0 -2.697683 -0.133130 -1.032216 15 1 0 -3.081916 -0.885215 -1.706203 16 1 0 -3.283049 0.776657 -1.033601 17 6 0 -1.596507 1.935055 0.827040 18 1 0 -1.187209 2.675333 1.497896 19 1 0 -2.478059 2.278581 0.307559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390401 0.000000 3 C 2.441061 1.487848 0.000000 4 C 2.846758 2.508646 1.485380 0.000000 5 C 2.402069 2.715953 2.483921 1.476832 0.000000 6 C 1.402491 2.390017 2.827959 2.444755 1.389923 7 H 1.085414 2.163113 3.394630 3.912869 3.393427 8 H 2.158300 1.090251 2.206644 3.487133 3.799516 9 H 3.388170 3.810369 3.461913 2.178329 1.094663 10 H 2.172354 3.388493 3.897104 3.391508 2.157693 11 O 4.495401 4.086885 3.751122 3.121059 2.949782 12 O 2.613209 2.020589 2.614762 2.980119 2.780919 13 S 3.259796 3.048316 3.187591 2.810728 2.252072 14 C 3.591687 2.456456 1.340049 2.500282 3.755957 15 H 3.958204 2.721076 2.137064 3.497457 4.620133 16 H 4.501105 3.465594 2.134770 2.791567 4.225662 17 C 4.149231 3.775201 2.495223 1.340149 2.465337 18 H 4.805218 4.642361 3.491705 2.134180 2.741002 19 H 4.837002 4.238411 2.787248 2.135929 3.468546 6 7 8 9 10 6 C 0.000000 7 H 2.168385 0.000000 8 H 3.385499 2.507272 0.000000 9 H 2.138063 4.292373 4.892595 0.000000 10 H 1.089708 2.515382 4.303368 2.461388 0.000000 11 O 3.990472 5.454785 4.821924 3.089986 4.709774 12 O 2.931007 3.368973 2.492414 3.644383 3.821101 13 S 2.882955 4.132208 3.804776 2.727182 3.608689 14 C 4.133526 4.399075 2.672561 4.650063 5.181951 15 H 4.783536 4.573249 2.484473 5.587925 5.817995 16 H 4.828656 5.358761 3.753712 4.951085 5.846102 17 C 3.607497 5.193326 4.672331 2.654839 4.407448 18 H 3.982476 5.832844 5.609190 2.473904 4.587594 19 H 4.513415 5.852791 4.973145 3.733883 5.367228 11 12 13 14 15 11 O 0.000000 12 O 2.600380 0.000000 13 S 1.434300 1.477993 0.000000 14 C 4.607568 3.592885 4.288215 0.000000 15 H 5.353362 3.962266 4.929900 1.080521 0.000000 16 H 4.906768 4.410745 4.869844 1.081836 1.804070 17 C 3.546613 4.132568 3.727814 2.991122 4.071571 18 H 3.711136 4.783862 4.071280 4.070683 5.151084 19 H 4.212457 4.736688 4.517944 2.767595 3.798617 16 17 18 19 16 H 0.000000 17 C 2.765556 0.000000 18 H 3.795522 1.079621 0.000000 19 H 2.168523 1.079354 1.800169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706051 -1.972828 0.597353 2 6 0 -1.018595 -1.310676 -0.584630 3 6 0 -1.443773 0.108157 -0.443821 4 6 0 -0.740771 0.873648 0.617389 5 6 0 0.268172 0.087648 1.355813 6 6 0 -0.020642 -1.252261 1.586281 7 1 0 -0.896046 -3.034901 0.715787 8 1 0 -1.413927 -1.861355 -1.438511 9 1 0 0.810799 0.641384 2.128613 10 1 0 0.318618 -1.741702 2.498868 11 8 0 2.098916 1.331988 -0.593856 12 8 0 0.862114 -0.878135 -1.183479 13 16 0 1.739118 -0.033998 -0.345171 14 6 0 -2.407486 0.610685 -1.227693 15 1 0 -2.902513 0.045622 -2.004337 16 1 0 -2.767480 1.627751 -1.148007 17 6 0 -1.003372 2.153457 0.915934 18 1 0 -0.486484 2.701535 1.689251 19 1 0 -1.741982 2.747817 0.399991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3343906 1.0444010 0.8942238 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8829056778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.013789 -0.018795 0.011403 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165024647192E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006357928 -0.006364785 -0.001513447 2 6 -0.013178662 0.000523161 0.005802314 3 6 0.005310618 0.003974365 -0.008806454 4 6 0.000876886 0.000787988 -0.007607807 5 6 -0.000999920 0.009503538 0.013860973 6 6 0.000186039 -0.002110292 0.003667393 7 1 0.003282198 -0.000342853 -0.001750957 8 1 0.007050159 0.002210696 -0.004659987 9 1 0.002939974 0.001271414 -0.002280417 10 1 0.003199458 -0.001451171 -0.001967221 11 8 0.001060313 -0.002073344 0.002347383 12 8 -0.005683283 -0.004551516 0.005459018 13 16 -0.010551849 -0.001789286 -0.002129871 14 6 0.000073237 0.000406952 -0.000105611 15 1 0.000132028 0.000110375 -0.000200039 16 1 -0.000256320 -0.000223173 0.000346971 17 6 0.000302925 0.000125349 -0.000605702 18 1 0.000210199 0.000120822 -0.000093019 19 1 -0.000311926 -0.000128239 0.000236482 ------------------------------------------------------------------- Cartesian Forces: Max 0.013860973 RMS 0.004410929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020483219 RMS 0.004251991 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.33677 0.00203 0.00380 0.00920 0.00992 Eigenvalues --- 0.01642 0.01751 0.01848 0.01938 0.02354 Eigenvalues --- 0.02992 0.03270 0.03691 0.04329 0.04467 Eigenvalues --- 0.04734 0.05535 0.07390 0.07606 0.08481 Eigenvalues --- 0.08578 0.09434 0.09948 0.10106 0.10588 Eigenvalues --- 0.10646 0.12795 0.13163 0.13992 0.15187 Eigenvalues --- 0.15222 0.22063 0.22895 0.24221 0.24877 Eigenvalues --- 0.26617 0.26812 0.26949 0.27858 0.27980 Eigenvalues --- 0.28213 0.28390 0.30975 0.33707 0.36335 Eigenvalues --- 0.39669 0.44368 0.50456 0.71367 0.77154 Eigenvalues --- 0.78296 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D15 1 -0.61506 -0.49508 0.36557 0.17344 0.15554 D3 A9 D16 R1 D6 1 -0.13808 0.13724 0.12776 0.12314 -0.11889 RFO step: Lambda0=1.149486113D-03 Lambda=-1.26217831D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07973044 RMS(Int)= 0.00482167 Iteration 2 RMS(Cart)= 0.00675031 RMS(Int)= 0.00182159 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00182155 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00182155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62748 0.00521 0.00000 0.01195 0.01154 2.63901 R2 2.65032 0.00746 0.00000 0.02231 0.02261 2.67294 R3 2.05113 0.00016 0.00000 -0.00311 -0.00311 2.04802 R4 2.81162 0.00122 0.00000 -0.00631 -0.00729 2.80433 R5 2.06028 -0.00013 0.00000 0.00042 0.00042 2.06069 R6 3.81836 -0.01815 0.00000 -0.22069 -0.22069 3.59767 R7 2.80696 0.00378 0.00000 0.00053 0.00023 2.80719 R8 2.53233 0.00006 0.00000 -0.00006 -0.00006 2.53227 R9 2.79081 0.00633 0.00000 -0.00047 0.00025 2.79106 R10 2.53252 -0.00004 0.00000 0.00312 0.00312 2.53563 R11 2.62657 0.00858 0.00000 -0.00620 -0.00549 2.62108 R12 2.06861 0.00064 0.00000 -0.01615 -0.01615 2.05246 R13 2.05925 0.00013 0.00000 -0.00092 -0.00092 2.05833 R14 2.71043 -0.00265 0.00000 -0.02263 -0.02263 2.68780 R15 2.79300 -0.00726 0.00000 -0.06387 -0.06387 2.72913 R16 2.04189 0.00000 0.00000 -0.00029 -0.00029 2.04160 R17 2.04437 -0.00005 0.00000 -0.00108 -0.00108 2.04329 R18 2.04019 0.00010 0.00000 0.00024 0.00024 2.04043 R19 2.03968 0.00010 0.00000 -0.00004 -0.00004 2.03964 A1 2.05399 -0.00106 0.00000 0.00205 0.00093 2.05492 A2 2.11695 0.00040 0.00000 -0.00013 0.00002 2.11697 A3 2.10753 0.00059 0.00000 -0.00569 -0.00549 2.10205 A4 2.02408 0.00588 0.00000 0.05960 0.05546 2.07954 A5 2.10222 -0.00045 0.00000 0.00122 -0.00230 2.09992 A6 1.71597 -0.00487 0.00000 -0.00559 -0.00545 1.71053 A7 2.03999 -0.00018 0.00000 0.00739 0.00422 2.04421 A8 1.66081 -0.00639 0.00000 -0.00781 -0.00731 1.65351 A9 1.78596 0.00095 0.00000 -0.11568 -0.11617 1.66979 A10 2.00845 -0.00056 0.00000 -0.00390 -0.00550 2.00295 A11 2.10338 0.00064 0.00000 0.00640 0.00717 2.11056 A12 2.17125 -0.00008 0.00000 -0.00261 -0.00183 2.16943 A13 1.98918 0.00237 0.00000 0.02017 0.02031 2.00949 A14 2.16345 -0.00135 0.00000 -0.00847 -0.00856 2.15489 A15 2.13027 -0.00101 0.00000 -0.01162 -0.01168 2.11859 A16 2.04207 0.00059 0.00000 0.05291 0.04591 2.08798 A17 2.00691 0.00168 0.00000 0.02701 0.01731 2.02422 A18 2.06416 0.00184 0.00000 0.04742 0.03887 2.10303 A19 2.07136 0.00002 0.00000 0.00430 0.00343 2.07479 A20 2.10819 -0.00108 0.00000 -0.01349 -0.01480 2.09339 A21 2.10268 0.00096 0.00000 0.00558 0.00431 2.10699 A22 2.10187 -0.02048 0.00000 0.03645 0.03645 2.13832 A23 2.20737 0.00534 0.00000 0.08391 0.08391 2.29128 A24 2.15773 0.00002 0.00000 -0.00208 -0.00209 2.15565 A25 2.15170 0.00000 0.00000 0.00185 0.00185 2.15355 A26 1.97375 -0.00002 0.00000 0.00024 0.00024 1.97399 A27 2.15382 -0.00006 0.00000 -0.00231 -0.00232 2.15151 A28 2.15732 0.00002 0.00000 0.00102 0.00101 2.15833 A29 1.97194 0.00005 0.00000 0.00139 0.00138 1.97332 D1 -0.67707 0.00651 0.00000 0.10491 0.10502 -0.57206 D2 2.98059 -0.00422 0.00000 -0.03696 -0.03702 2.94357 D3 1.06687 -0.00191 0.00000 0.10705 0.10673 1.17360 D4 2.56804 0.00720 0.00000 0.14636 0.14665 2.71469 D5 -0.05748 -0.00352 0.00000 0.00450 0.00462 -0.05286 D6 -1.97120 -0.00122 0.00000 0.14850 0.14837 -1.82284 D7 0.03789 -0.00259 0.00000 -0.01260 -0.01237 0.02552 D8 -3.05696 -0.00017 0.00000 0.07545 0.07556 -2.98140 D9 3.07655 -0.00329 0.00000 -0.05348 -0.05329 3.02326 D10 -0.01830 -0.00087 0.00000 0.03457 0.03464 0.01633 D11 0.63841 -0.00543 0.00000 -0.08497 -0.08564 0.55276 D12 -2.48860 -0.00525 0.00000 -0.07691 -0.07725 -2.56585 D13 -3.00036 0.00473 0.00000 0.04908 0.04928 -2.95109 D14 0.15581 0.00491 0.00000 0.05714 0.05767 0.21348 D15 -1.13940 0.00223 0.00000 -0.08622 -0.08638 -1.22578 D16 2.01677 0.00241 0.00000 -0.07815 -0.07798 1.93879 D17 -1.06037 -0.00243 0.00000 -0.04130 -0.03914 -1.09951 D18 0.98570 0.00139 0.00000 0.01721 0.01523 1.00093 D19 3.06222 -0.00050 0.00000 -0.00332 -0.00350 3.05873 D20 0.00040 0.00130 0.00000 -0.02104 -0.02041 -0.02001 D21 -3.11557 0.00108 0.00000 -0.02427 -0.02354 -3.13911 D22 3.12677 0.00112 0.00000 -0.02938 -0.02904 3.09772 D23 0.01080 0.00090 0.00000 -0.03261 -0.03217 -0.02137 D24 -0.02939 -0.00032 0.00000 -0.00627 -0.00647 -0.03585 D25 3.11533 -0.00051 0.00000 -0.00919 -0.00939 3.10593 D26 3.12821 -0.00012 0.00000 0.00259 0.00279 3.13099 D27 -0.01026 -0.00031 0.00000 -0.00034 -0.00014 -0.01040 D28 -0.62310 0.00466 0.00000 0.11390 0.11494 -0.50816 D29 3.12103 -0.00245 0.00000 -0.10266 -0.10211 3.01892 D30 2.49341 0.00486 0.00000 0.11710 0.11804 2.61145 D31 -0.04564 -0.00224 0.00000 -0.09946 -0.09902 -0.14466 D32 -3.14130 0.00034 0.00000 0.00407 0.00399 -3.13731 D33 -0.01613 0.00048 0.00000 0.01239 0.01231 -0.00383 D34 0.02792 0.00006 0.00000 0.00014 0.00022 0.02814 D35 -3.13010 0.00020 0.00000 0.00846 0.00854 -3.12156 D36 0.63158 -0.00513 0.00000 -0.10730 -0.10769 0.52389 D37 -2.55661 -0.00759 0.00000 -0.19559 -0.19685 -2.75346 D38 -3.13273 0.00214 0.00000 0.10947 0.11193 -3.02081 D39 -0.03773 -0.00032 0.00000 0.02118 0.02276 -0.01497 D40 -1.84490 0.00011 0.00000 -0.00499 -0.00499 -1.84989 Item Value Threshold Converged? Maximum Force 0.020483 0.000450 NO RMS Force 0.004252 0.000300 NO Maximum Displacement 0.295952 0.001800 NO RMS Displacement 0.080849 0.001200 NO Predicted change in Energy=-7.703890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307957 -2.029066 0.937258 2 6 0 -0.883928 -1.580013 -0.253052 3 6 0 -1.610847 -0.286282 -0.261276 4 6 0 -1.085941 0.728348 0.688308 5 6 0 0.058215 0.285374 1.510566 6 6 0 0.190560 -1.056586 1.835284 7 1 0 -0.122347 -3.082689 1.110406 8 1 0 -1.112974 -2.284091 -1.053640 9 1 0 0.528286 1.049526 2.122739 10 1 0 0.778072 -1.364743 2.699155 11 8 0 1.538951 1.582472 -0.880631 12 8 0 0.690992 -0.880661 -1.062381 13 16 0 1.434527 0.218244 -0.492065 14 6 0 -2.671335 -0.097257 -1.058325 15 1 0 -3.036645 -0.841119 -1.751444 16 1 0 -3.249100 0.816578 -1.073285 17 6 0 -1.612447 1.954783 0.826410 18 1 0 -1.225972 2.691253 1.514963 19 1 0 -2.458611 2.310065 0.258307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396507 0.000000 3 C 2.484211 1.483987 0.000000 4 C 2.875860 2.501099 1.485500 0.000000 5 C 2.412343 2.734530 2.500397 1.476966 0.000000 6 C 1.414456 2.406169 2.869494 2.476086 1.387017 7 H 1.083767 2.167270 3.452105 3.953566 3.396555 8 H 2.162583 1.090472 2.206118 3.479928 3.814313 9 H 3.403292 3.814866 3.470417 2.183226 1.086116 10 H 2.173722 3.394718 3.954006 3.449505 2.157273 11 O 4.445110 4.033052 3.714441 3.175084 3.097235 12 O 2.513024 1.903806 2.508689 2.968385 2.894840 13 S 3.182706 2.943821 3.095499 2.829531 2.430899 14 C 3.646889 2.458019 1.340020 2.499164 3.767765 15 H 4.010745 2.724947 2.135730 3.495835 4.635499 16 H 4.559638 3.465613 2.135306 2.791102 4.230460 17 C 4.193452 3.767063 2.491072 1.341799 2.458883 18 H 4.843336 4.635362 3.488390 2.134470 2.727161 19 H 4.890230 4.227744 2.780232 2.137978 3.464381 6 7 8 9 10 6 C 0.000000 7 H 2.174500 0.000000 8 H 3.398801 2.510417 0.000000 9 H 2.152300 4.303875 4.888365 0.000000 10 H 1.089222 2.507233 4.301712 2.494662 0.000000 11 O 4.019824 5.337403 4.691796 3.213364 4.698923 12 O 2.945817 3.198664 2.285603 3.727879 3.793556 13 S 2.930733 3.985966 3.614803 2.889550 3.622245 14 C 4.181355 4.484812 2.685285 4.655303 5.255815 15 H 4.829689 4.659179 2.503919 5.593975 5.885073 16 H 4.878502 5.454299 3.765312 4.953531 5.933598 17 C 3.651987 5.260910 4.663916 2.661333 4.499001 18 H 4.019386 5.892373 5.600405 2.478322 4.676495 19 H 4.565009 5.938518 4.963689 3.739869 5.471569 11 12 13 14 15 11 O 0.000000 12 O 2.611340 0.000000 13 S 1.422325 1.444194 0.000000 14 C 4.536471 3.452388 4.156716 0.000000 15 H 5.250541 3.790995 4.764416 1.080369 0.000000 16 H 4.852746 4.290112 4.757329 1.081263 1.803607 17 C 3.603320 4.112555 3.746731 2.980661 4.060879 18 H 3.822704 4.803750 4.149962 4.060378 5.140584 19 H 4.219842 4.673857 4.482777 2.752084 3.781955 16 17 18 19 16 H 0.000000 17 C 2.753722 0.000000 18 H 3.782391 1.079748 0.000000 19 H 2.151398 1.079333 1.801080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442032 -2.052221 0.545982 2 6 0 -0.836337 -1.367480 -0.605489 3 6 0 -1.399427 -0.000551 -0.476442 4 6 0 -0.856808 0.791398 0.657177 5 6 0 0.136841 0.089039 1.494304 6 6 0 0.074752 -1.290856 1.620200 7 1 0 -0.401765 -3.134950 0.571056 8 1 0 -1.064932 -1.915028 -1.520402 9 1 0 0.629808 0.690068 2.252853 10 1 0 0.530441 -1.792904 2.472667 11 8 0 1.997002 1.501901 -0.539532 12 8 0 0.884749 -0.776438 -1.164960 13 16 0 1.691918 0.122600 -0.373818 14 6 0 -2.343238 0.438004 -1.320565 15 1 0 -2.722085 -0.145625 -2.147033 16 1 0 -2.803556 1.413370 -1.243763 17 6 0 -1.244855 2.045078 0.936691 18 1 0 -0.845519 2.619287 1.759291 19 1 0 -1.980484 2.586030 0.361208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939668 1.0576549 0.9182505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2181725263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998770 -0.008681 0.011201 -0.047508 Ang= -5.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110180614270E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267544 0.002176935 -0.004748930 2 6 -0.005053580 -0.008936325 0.008788000 3 6 0.000768860 0.002313779 -0.000809782 4 6 0.002803649 0.000821098 -0.001698011 5 6 -0.001724296 -0.003807254 0.004979145 6 6 0.001081211 0.006504348 -0.005467217 7 1 0.000749052 0.000404195 -0.000842052 8 1 0.000970213 -0.000094770 -0.001506796 9 1 0.001711932 0.000957252 0.000278682 10 1 0.000118503 -0.000411678 -0.000507797 11 8 0.000615751 0.000536440 0.001069984 12 8 -0.003851533 -0.012280111 -0.007590711 13 16 0.002675454 0.011913445 0.008567401 14 6 0.000158033 0.000058480 -0.000089881 15 1 -0.000058722 -0.000076688 0.000009318 16 1 0.000023311 0.000091336 -0.000042800 17 6 0.000362068 -0.000186121 -0.000452885 18 1 -0.000082368 0.000001957 0.000034898 19 1 0.000000005 0.000013682 0.000029434 ------------------------------------------------------------------- Cartesian Forces: Max 0.012280111 RMS 0.003751444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017103555 RMS 0.003048073 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.32924 0.00208 0.00712 0.00927 0.01314 Eigenvalues --- 0.01733 0.01817 0.01933 0.02221 0.02331 Eigenvalues --- 0.02795 0.03040 0.03655 0.03761 0.04379 Eigenvalues --- 0.04527 0.05892 0.07069 0.08044 0.08479 Eigenvalues --- 0.08578 0.09393 0.09925 0.09996 0.10585 Eigenvalues --- 0.10644 0.12680 0.13097 0.13910 0.15194 Eigenvalues --- 0.15227 0.21983 0.22818 0.24137 0.25128 Eigenvalues --- 0.26565 0.26810 0.26945 0.27869 0.28033 Eigenvalues --- 0.28185 0.28577 0.30934 0.33811 0.35994 Eigenvalues --- 0.39520 0.44436 0.50408 0.71234 0.77154 Eigenvalues --- 0.78294 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D15 1 -0.65544 -0.48458 0.35461 0.17498 0.14397 R1 D3 A9 D16 R2 1 0.12947 -0.12364 0.12002 0.11641 -0.10533 RFO step: Lambda0=6.927670524D-04 Lambda=-8.72465963D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.11428428 RMS(Int)= 0.00493406 Iteration 2 RMS(Cart)= 0.00931286 RMS(Int)= 0.00123841 Iteration 3 RMS(Cart)= 0.00005392 RMS(Int)= 0.00123800 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00710 0.00000 -0.03125 -0.03061 2.60840 R2 2.67294 0.00106 0.00000 0.01003 0.01031 2.68324 R3 2.04802 -0.00040 0.00000 0.00561 0.00561 2.05363 R4 2.80433 0.00206 0.00000 0.00449 0.00500 2.80933 R5 2.06069 0.00096 0.00000 -0.00325 -0.00325 2.05745 R6 3.59767 -0.00127 0.00000 0.18274 0.18274 3.78042 R7 2.80719 0.00133 0.00000 -0.00062 -0.00090 2.80629 R8 2.53227 -0.00001 0.00000 0.00265 0.00265 2.53492 R9 2.79106 -0.00037 0.00000 0.00758 0.00682 2.79788 R10 2.53563 -0.00031 0.00000 -0.00033 -0.00033 2.53530 R11 2.62108 -0.00495 0.00000 -0.00942 -0.00978 2.61130 R12 2.05246 0.00157 0.00000 0.01201 0.01201 2.06447 R13 2.05833 -0.00022 0.00000 0.00417 0.00417 2.06250 R14 2.68780 0.00027 0.00000 0.00613 0.00613 2.69393 R15 2.72913 0.01497 0.00000 0.14431 0.14431 2.87345 R16 2.04160 0.00007 0.00000 0.00085 0.00085 2.04245 R17 2.04329 0.00007 0.00000 0.00026 0.00026 2.04356 R18 2.04043 -0.00001 0.00000 0.00163 0.00163 2.04206 R19 2.03964 -0.00001 0.00000 0.00170 0.00170 2.04134 A1 2.05492 -0.00047 0.00000 0.02282 0.02178 2.07670 A2 2.11697 -0.00001 0.00000 0.00865 0.00681 2.12378 A3 2.10205 0.00031 0.00000 -0.04401 -0.04524 2.05681 A4 2.07954 0.00108 0.00000 0.01597 0.01033 2.08987 A5 2.09992 0.00035 0.00000 0.03430 0.03029 2.13021 A6 1.71053 -0.00416 0.00000 -0.08085 -0.08047 1.63006 A7 2.04421 -0.00001 0.00000 0.00730 0.00291 2.04713 A8 1.65351 -0.00389 0.00000 -0.08415 -0.08445 1.56905 A9 1.66979 0.00418 0.00000 0.00729 0.00830 1.67809 A10 2.00295 -0.00044 0.00000 0.02565 0.02518 2.02813 A11 2.11056 0.00021 0.00000 -0.00717 -0.00701 2.10355 A12 2.16943 0.00024 0.00000 -0.01808 -0.01793 2.15150 A13 2.00949 -0.00026 0.00000 0.01568 0.01392 2.02340 A14 2.15489 -0.00007 0.00000 -0.00244 -0.00157 2.15331 A15 2.11859 0.00034 0.00000 -0.01303 -0.01218 2.10641 A16 2.08798 -0.00058 0.00000 0.00745 0.00336 2.09134 A17 2.02422 0.00091 0.00000 0.01223 0.01154 2.03576 A18 2.10303 0.00047 0.00000 0.01804 0.01732 2.12035 A19 2.07479 0.00260 0.00000 0.02853 0.02734 2.10214 A20 2.09339 -0.00174 0.00000 -0.02640 -0.02649 2.06690 A21 2.10699 -0.00091 0.00000 -0.00894 -0.00899 2.09800 A22 2.13832 -0.01710 0.00000 -0.10363 -0.10363 2.03469 A23 2.29128 0.00347 0.00000 0.01032 0.01032 2.30160 A24 2.15565 0.00000 0.00000 -0.00225 -0.00225 2.15340 A25 2.15355 -0.00002 0.00000 0.00358 0.00358 2.15713 A26 1.97399 0.00002 0.00000 -0.00133 -0.00133 1.97266 A27 2.15151 0.00005 0.00000 0.00078 0.00078 2.15229 A28 2.15833 0.00000 0.00000 0.00152 0.00152 2.15986 A29 1.97332 -0.00005 0.00000 -0.00229 -0.00229 1.97102 D1 -0.57206 0.00214 0.00000 0.12324 0.12367 -0.44839 D2 2.94357 -0.00215 0.00000 -0.05206 -0.05402 2.88955 D3 1.17360 -0.00461 0.00000 -0.01917 -0.01930 1.15430 D4 2.71469 0.00340 0.00000 0.22469 0.22631 2.94100 D5 -0.05286 -0.00089 0.00000 0.04939 0.04862 -0.00424 D6 -1.82284 -0.00335 0.00000 0.08228 0.08334 -1.73950 D7 0.02552 -0.00036 0.00000 -0.00578 -0.00590 0.01962 D8 -2.98140 0.00014 0.00000 0.05183 0.05113 -2.93027 D9 3.02326 -0.00164 0.00000 -0.10180 -0.10034 2.92292 D10 0.01633 -0.00114 0.00000 -0.04419 -0.04331 -0.02698 D11 0.55276 -0.00225 0.00000 -0.11400 -0.11411 0.43866 D12 -2.56585 -0.00278 0.00000 -0.13233 -0.13279 -2.69864 D13 -2.95109 0.00197 0.00000 0.06144 0.06100 -2.89009 D14 0.21348 0.00144 0.00000 0.04311 0.04231 0.25580 D15 -1.22578 0.00465 0.00000 0.02621 0.02637 -1.19940 D16 1.93879 0.00413 0.00000 0.00787 0.00769 1.94648 D17 -1.09951 0.00039 0.00000 0.00438 0.00135 -1.09815 D18 1.00093 -0.00007 0.00000 -0.01146 -0.00833 0.99260 D19 3.05873 -0.00007 0.00000 -0.01612 -0.01622 3.04250 D20 -0.02001 0.00082 0.00000 -0.00325 -0.00418 -0.02419 D21 -3.13911 0.00057 0.00000 -0.01393 -0.01466 3.12942 D22 3.09772 0.00137 0.00000 0.01598 0.01525 3.11297 D23 -0.02137 0.00112 0.00000 0.00530 0.00477 -0.01660 D24 -0.03585 0.00034 0.00000 0.01587 0.01581 -0.02005 D25 3.10593 0.00035 0.00000 0.01629 0.01623 3.12216 D26 3.13099 -0.00023 0.00000 -0.00490 -0.00484 3.12616 D27 -0.01040 -0.00022 0.00000 -0.00448 -0.00442 -0.01482 D28 -0.50816 0.00201 0.00000 0.12163 0.12124 -0.38692 D29 3.01892 -0.00028 0.00000 0.01542 0.01546 3.03438 D30 2.61145 0.00225 0.00000 0.13220 0.13155 2.74300 D31 -0.14466 -0.00004 0.00000 0.02599 0.02577 -0.11888 D32 -3.13731 0.00007 0.00000 0.00607 0.00586 -3.13144 D33 -0.00383 0.00014 0.00000 0.00743 0.00723 0.00340 D34 0.02814 -0.00019 0.00000 -0.00562 -0.00542 0.02272 D35 -3.12156 -0.00012 0.00000 -0.00426 -0.00406 -3.12562 D36 0.52389 -0.00143 0.00000 -0.11702 -0.11695 0.40694 D37 -2.75346 -0.00200 0.00000 -0.17645 -0.17631 -2.92977 D38 -3.02081 0.00105 0.00000 -0.00739 -0.00742 -3.02823 D39 -0.01497 0.00049 0.00000 -0.06682 -0.06678 -0.08175 D40 -1.84989 0.00053 0.00000 -0.00229 -0.00229 -1.85218 Item Value Threshold Converged? Maximum Force 0.017104 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.549365 0.001800 NO RMS Displacement 0.120260 0.001200 NO Predicted change in Energy=-5.377103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315441 -2.058906 0.931248 2 6 0 -0.985356 -1.656732 -0.206608 3 6 0 -1.635974 -0.320606 -0.245928 4 6 0 -1.072445 0.710124 0.662548 5 6 0 0.050720 0.271581 1.521784 6 6 0 0.219393 -1.071390 1.800104 7 1 0 0.011479 -3.086229 1.068074 8 1 0 -1.212577 -2.346691 -1.017601 9 1 0 0.541707 1.043986 2.118290 10 1 0 0.912945 -1.387382 2.581351 11 8 0 1.339694 1.685058 -0.589920 12 8 0 0.657013 -0.877693 -1.041930 13 16 0 1.304900 0.287525 -0.310753 14 6 0 -2.674873 -0.092484 -1.063279 15 1 0 -3.077632 -0.837162 -1.735145 16 1 0 -3.195615 0.853624 -1.119328 17 6 0 -1.539391 1.965838 0.733958 18 1 0 -1.122743 2.717687 1.388825 19 1 0 -2.364305 2.333988 0.141607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380307 0.000000 3 C 2.480169 1.486634 0.000000 4 C 2.883190 2.522900 1.485024 0.000000 5 C 2.431866 2.789119 2.514046 1.480577 0.000000 6 C 1.419910 2.412662 2.862221 2.477231 1.381840 7 H 1.086734 2.159157 3.476977 3.968834 3.388551 8 H 2.164645 1.088753 2.209019 3.490940 3.860019 9 H 3.430992 3.876976 3.491980 2.199121 1.092473 10 H 2.163958 3.383609 3.953290 3.467436 2.149016 11 O 4.367000 4.089052 3.604944 2.887488 2.849327 12 O 2.496871 2.000510 2.490332 2.901281 2.874204 13 S 3.110274 3.006036 3.003792 2.603397 2.220679 14 C 3.662223 2.456670 1.341423 2.488058 3.774116 15 H 4.028898 2.717672 2.136113 3.487664 4.650106 16 H 4.580731 3.467015 2.138721 2.775522 4.225274 17 C 4.211359 3.783469 2.489445 1.341625 2.453494 18 H 4.865897 4.658307 3.488129 2.135490 2.716271 19 H 4.911099 4.236579 2.779842 2.139443 3.462767 6 7 8 9 10 6 C 0.000000 7 H 2.153758 0.000000 8 H 3.408283 2.528888 0.000000 9 H 2.163317 4.294505 4.940447 0.000000 10 H 1.091427 2.447188 4.288424 2.502757 0.000000 11 O 3.816450 5.222862 4.790825 2.895195 4.436098 12 O 2.882045 3.121933 2.377797 3.700423 3.667894 13 S 2.735085 3.867340 3.711660 2.656115 3.364997 14 C 4.187362 4.552106 2.687350 4.664797 5.275655 15 H 4.839755 4.739087 2.504392 5.611354 5.904201 16 H 4.887846 5.531060 3.766272 4.948331 5.966356 17 C 3.668071 5.295302 4.666121 2.664048 4.546526 18 H 4.040740 5.922397 5.607752 2.470584 4.734737 19 H 4.585053 5.990112 4.957721 3.743833 5.526420 11 12 13 14 15 11 O 0.000000 12 O 2.690364 0.000000 13 S 1.425568 1.520562 0.000000 14 C 4.415934 3.423226 4.068083 0.000000 15 H 5.214010 3.798653 4.743458 1.080816 0.000000 16 H 4.641184 4.224476 4.607483 1.081403 1.803304 17 C 3.181293 4.007947 3.463835 2.959066 4.039736 18 H 3.323454 4.690720 3.832454 4.039676 5.120325 19 H 3.830907 4.565525 4.225601 2.726898 3.753296 16 17 18 19 16 H 0.000000 17 C 2.723008 0.000000 18 H 3.749982 1.080612 0.000000 19 H 2.114832 1.080230 1.801181 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607257 -2.007994 0.602738 2 6 0 -1.204488 -1.294164 -0.416579 3 6 0 -1.447077 0.163329 -0.252420 4 6 0 -0.556345 0.873086 0.700543 5 6 0 0.446336 0.035007 1.396503 6 6 0 0.241188 -1.326397 1.514721 7 1 0 -0.579759 -3.094373 0.598762 8 1 0 -1.670082 -1.784760 -1.269762 9 1 0 1.174205 0.558685 2.020574 10 1 0 0.863205 -1.919035 2.187839 11 8 0 1.949983 1.295349 -0.669714 12 8 0 0.536055 -0.899133 -1.320183 13 16 0 1.534735 -0.061902 -0.536736 14 6 0 -2.426706 0.772335 -0.937148 15 1 0 -3.067030 0.260328 -1.641420 16 1 0 -2.657669 1.824585 -0.843028 17 6 0 -0.639325 2.189055 0.948123 18 1 0 0.015260 2.706229 1.634979 19 1 0 -1.360142 2.843503 0.480129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3138396 1.1461180 0.9463741 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8848377011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994536 -0.001825 -0.079879 0.067188 Ang= -11.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151032153456E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008056247 0.000302400 0.006147537 2 6 0.002686266 0.007797278 -0.002316999 3 6 -0.004719412 -0.001100312 -0.001119152 4 6 -0.006583916 0.002070418 0.004918130 5 6 -0.000088264 -0.000312067 -0.001740161 6 6 -0.000157288 -0.006711479 0.000144957 7 1 -0.003745386 -0.001409465 0.000096438 8 1 -0.000433770 -0.000895391 0.000012121 9 1 -0.002417925 -0.000398178 0.003193646 10 1 -0.002499729 -0.000292273 0.002384284 11 8 0.000355256 0.002469856 -0.004374703 12 8 0.013838445 0.029654424 0.017687294 13 16 -0.003204199 -0.030810225 -0.025346459 14 6 -0.000010486 -0.000933373 0.000188265 15 1 -0.000073418 0.000053518 0.000091326 16 1 0.000279966 0.000018078 -0.000202494 17 6 -0.001660461 0.000370340 0.000612730 18 1 0.000041326 0.000031844 0.000033341 19 1 0.000336751 0.000094606 -0.000410103 ------------------------------------------------------------------- Cartesian Forces: Max 0.030810225 RMS 0.007702661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056691319 RMS 0.009001566 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.33880 0.00207 0.00626 0.00922 0.01536 Eigenvalues --- 0.01721 0.01825 0.01932 0.02194 0.02355 Eigenvalues --- 0.02742 0.03127 0.03618 0.04214 0.04433 Eigenvalues --- 0.04717 0.06698 0.06762 0.08474 0.08576 Eigenvalues --- 0.09259 0.09511 0.09801 0.10580 0.10642 Eigenvalues --- 0.11694 0.12544 0.12972 0.13826 0.15172 Eigenvalues --- 0.19390 0.21719 0.22730 0.24109 0.25531 Eigenvalues --- 0.26488 0.26808 0.26940 0.27886 0.28106 Eigenvalues --- 0.28148 0.29222 0.30883 0.33949 0.35867 Eigenvalues --- 0.39351 0.45302 0.51428 0.71070 0.77156 Eigenvalues --- 0.78292 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D6 1 -0.69804 -0.42078 0.27794 0.16460 -0.13674 D36 D28 R1 D37 D15 1 0.13471 -0.13468 0.13045 0.12979 0.12680 RFO step: Lambda0=7.019622969D-03 Lambda=-1.79430977D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07955193 RMS(Int)= 0.00197517 Iteration 2 RMS(Cart)= 0.00331056 RMS(Int)= 0.00043238 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00043237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60840 0.00626 0.00000 0.01794 0.01818 2.62659 R2 2.68324 -0.00466 0.00000 -0.01445 -0.01434 2.66890 R3 2.05363 0.00022 0.00000 -0.00347 -0.00347 2.05016 R4 2.80933 0.00121 0.00000 0.00181 0.00196 2.81129 R5 2.05745 0.00065 0.00000 0.00650 0.00650 2.06395 R6 3.78042 0.01456 0.00000 -0.17922 -0.17922 3.60120 R7 2.80629 0.00174 0.00000 0.00323 0.00312 2.80941 R8 2.53492 -0.00035 0.00000 -0.00274 -0.00274 2.53218 R9 2.79788 0.00450 0.00000 0.00208 0.00183 2.79972 R10 2.53530 0.00092 0.00000 -0.00012 -0.00012 2.53518 R11 2.61130 0.00381 0.00000 0.00717 0.00704 2.61834 R12 2.06447 0.00038 0.00000 -0.00237 -0.00237 2.06211 R13 2.06250 0.00020 0.00000 -0.00135 -0.00135 2.06115 R14 2.69393 0.00329 0.00000 0.00084 0.00084 2.69477 R15 2.87345 -0.03722 0.00000 -0.07515 -0.07515 2.79830 R16 2.04245 -0.00007 0.00000 -0.00025 -0.00025 2.04220 R17 2.04356 -0.00011 0.00000 -0.00007 -0.00007 2.04348 R18 2.04206 0.00006 0.00000 -0.00080 -0.00080 2.04126 R19 2.04134 0.00000 0.00000 -0.00079 -0.00079 2.04055 A1 2.07670 0.00230 0.00000 -0.01701 -0.01702 2.05968 A2 2.12378 -0.00366 0.00000 -0.01136 -0.01194 2.11184 A3 2.05681 0.00257 0.00000 0.03859 0.03822 2.09502 A4 2.08987 -0.00224 0.00000 0.00758 0.00576 2.09563 A5 2.13021 -0.00054 0.00000 -0.02318 -0.02408 2.10613 A6 1.63006 0.01001 0.00000 0.04254 0.04207 1.67213 A7 2.04713 0.00120 0.00000 -0.00008 -0.00119 2.04593 A8 1.56905 0.01495 0.00000 0.06567 0.06502 1.63408 A9 1.67809 -0.01655 0.00000 -0.02442 -0.02404 1.65405 A10 2.02813 0.00046 0.00000 -0.01930 -0.01921 2.00892 A11 2.10355 -0.00112 0.00000 0.00582 0.00577 2.10932 A12 2.15150 0.00065 0.00000 0.01346 0.01340 2.16490 A13 2.02340 -0.00122 0.00000 -0.00892 -0.00924 2.01416 A14 2.15331 -0.00020 0.00000 0.00007 0.00023 2.15354 A15 2.10641 0.00140 0.00000 0.00889 0.00905 2.11545 A16 2.09134 0.00079 0.00000 0.00384 0.00261 2.09395 A17 2.03576 -0.00043 0.00000 -0.00331 -0.00382 2.03194 A18 2.12035 -0.00127 0.00000 -0.01753 -0.01787 2.10248 A19 2.10214 -0.00144 0.00000 -0.01131 -0.01156 2.09058 A20 2.06690 0.00071 0.00000 0.01094 0.01077 2.07767 A21 2.09800 0.00153 0.00000 0.00641 0.00629 2.10429 A22 2.03469 0.05669 0.00000 0.05904 0.05904 2.09374 A23 2.30160 -0.00815 0.00000 -0.02236 -0.02236 2.27925 A24 2.15340 0.00010 0.00000 0.00111 0.00111 2.15451 A25 2.15713 -0.00009 0.00000 -0.00175 -0.00175 2.15537 A26 1.97266 -0.00001 0.00000 0.00064 0.00064 1.97330 A27 2.15229 0.00002 0.00000 0.00006 0.00006 2.15235 A28 2.15986 -0.00007 0.00000 -0.00105 -0.00105 2.15881 A29 1.97102 0.00005 0.00000 0.00098 0.00098 1.97201 D1 -0.44839 -0.00357 0.00000 -0.06385 -0.06392 -0.51231 D2 2.88955 0.00590 0.00000 0.03146 0.03059 2.92014 D3 1.15430 0.01925 0.00000 0.03694 0.03690 1.19120 D4 2.94100 -0.00967 0.00000 -0.11730 -0.11676 2.82424 D5 -0.00424 -0.00019 0.00000 -0.02199 -0.02225 -0.02649 D6 -1.73950 0.01315 0.00000 -0.01651 -0.01594 -1.75543 D7 0.01962 0.00232 0.00000 0.00110 0.00097 0.02060 D8 -2.93027 -0.00254 0.00000 -0.03519 -0.03537 -2.96564 D9 2.92292 0.00730 0.00000 0.04577 0.04626 2.96918 D10 -0.02698 0.00244 0.00000 0.00948 0.00992 -0.01706 D11 0.43866 0.00257 0.00000 0.05849 0.05865 0.49731 D12 -2.69864 0.00587 0.00000 0.06352 0.06363 -2.63501 D13 -2.89009 -0.00663 0.00000 -0.03498 -0.03526 -2.92535 D14 0.25580 -0.00333 0.00000 -0.02996 -0.03027 0.22552 D15 -1.19940 -0.01744 0.00000 -0.02840 -0.02851 -1.22791 D16 1.94648 -0.01414 0.00000 -0.02337 -0.02353 1.92295 D17 -1.09815 -0.00180 0.00000 -0.01044 -0.01196 -1.11012 D18 0.99260 -0.00272 0.00000 0.00294 0.00455 0.99715 D19 3.04250 -0.00060 0.00000 0.00945 0.00937 3.05187 D20 -0.02419 -0.00149 0.00000 0.00456 0.00432 -0.01987 D21 3.12942 0.00058 0.00000 0.00086 0.00076 3.13018 D22 3.11297 -0.00490 0.00000 -0.00064 -0.00086 3.11211 D23 -0.01660 -0.00282 0.00000 -0.00435 -0.00442 -0.02102 D24 -0.02005 -0.00169 0.00000 -0.00025 -0.00028 -0.02033 D25 3.12216 -0.00149 0.00000 0.00137 0.00135 3.12351 D26 3.12616 0.00185 0.00000 0.00522 0.00525 3.13140 D27 -0.01482 0.00205 0.00000 0.00685 0.00688 -0.00794 D28 -0.38692 -0.00046 0.00000 -0.06312 -0.06317 -0.45009 D29 3.03438 0.00322 0.00000 0.00472 0.00498 3.03936 D30 2.74300 -0.00248 0.00000 -0.05958 -0.05976 2.68324 D31 -0.11888 0.00120 0.00000 0.00826 0.00839 -0.11049 D32 -3.13144 -0.00108 0.00000 -0.00158 -0.00164 -3.13309 D33 0.00340 -0.00155 0.00000 -0.00321 -0.00327 0.00013 D34 0.02272 0.00110 0.00000 -0.00534 -0.00528 0.01744 D35 -3.12562 0.00064 0.00000 -0.00697 -0.00691 -3.13253 D36 0.40694 -0.00004 0.00000 0.06182 0.06189 0.46883 D37 -2.92977 0.00481 0.00000 0.09921 0.09925 -2.83052 D38 -3.02823 -0.00374 0.00000 -0.00684 -0.00656 -3.03479 D39 -0.08175 0.00111 0.00000 0.03055 0.03079 -0.05096 D40 -1.85218 -0.00466 0.00000 -0.00994 -0.00994 -1.86212 Item Value Threshold Converged? Maximum Force 0.056691 0.000450 NO RMS Force 0.009002 0.000300 NO Maximum Displacement 0.402048 0.001800 NO RMS Displacement 0.077947 0.001200 NO Predicted change in Energy=-6.198611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296604 -2.038157 0.934726 2 6 0 -0.921478 -1.603565 -0.228273 3 6 0 -1.625276 -0.293103 -0.251311 4 6 0 -1.089691 0.727058 0.688171 5 6 0 0.047476 0.283131 1.527672 6 6 0 0.207520 -1.061415 1.821567 7 1 0 -0.037930 -3.082624 1.073225 8 1 0 -1.142188 -2.303518 -1.037124 9 1 0 0.517353 1.045469 2.151224 10 1 0 0.842862 -1.376226 2.650357 11 8 0 1.456342 1.595434 -0.802675 12 8 0 0.653704 -0.908769 -1.045369 13 16 0 1.373132 0.224304 -0.419809 14 6 0 -2.669639 -0.088139 -1.065447 15 1 0 -3.045425 -0.833868 -1.751417 16 1 0 -3.221908 0.840709 -1.105334 17 6 0 -1.589919 1.967285 0.794894 18 1 0 -1.195046 2.710094 1.472477 19 1 0 -2.421787 2.330035 0.209739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389930 0.000000 3 C 2.493444 1.487673 0.000000 4 C 2.887246 2.509973 1.486676 0.000000 5 C 2.420403 2.753513 2.508968 1.481547 0.000000 6 C 1.412321 2.402167 2.871631 2.483139 1.385566 7 H 1.084899 2.159206 3.472101 3.970912 3.397370 8 H 2.161857 1.092194 2.211932 3.487662 3.832001 9 H 3.413376 3.840523 3.486374 2.196475 1.091220 10 H 2.163313 3.383946 3.960371 3.465363 2.155580 11 O 4.392535 4.027103 3.656083 3.075546 3.022840 12 O 2.469692 1.905671 2.490646 2.953052 2.899771 13 S 3.121139 2.939902 3.047384 2.746976 2.356588 14 C 3.665319 2.460375 1.339972 2.497190 3.774231 15 H 4.027616 2.724619 2.135314 3.494706 4.643936 16 H 4.583352 3.469249 2.136380 2.788535 4.234677 17 C 4.211387 3.774209 2.491014 1.341560 2.460569 18 H 4.862330 4.644894 3.489375 2.135104 2.727097 19 H 4.911528 4.232728 2.779902 2.138437 3.467567 6 7 8 9 10 6 C 0.000000 7 H 2.169227 0.000000 8 H 3.396564 2.505986 0.000000 9 H 2.154908 4.302508 4.912775 0.000000 10 H 1.090714 2.484942 4.289267 2.493932 0.000000 11 O 3.937645 5.257003 4.691392 3.147965 4.596798 12 O 2.905461 3.113268 2.273900 3.749112 3.729971 13 S 2.834694 3.893073 3.619088 2.831409 3.502685 14 C 4.190485 4.524020 2.691062 4.667865 5.272953 15 H 4.837318 4.698992 2.508465 5.608556 5.898181 16 H 4.893445 5.502397 3.770418 4.962779 5.961743 17 C 3.668497 5.290342 4.668674 2.670201 4.532134 18 H 4.038977 5.920633 5.606889 2.482737 4.715769 19 H 4.584014 5.977061 4.966071 3.749403 5.509167 11 12 13 14 15 11 O 0.000000 12 O 2.640864 0.000000 13 S 1.426011 1.480796 0.000000 14 C 4.463988 3.423221 4.105907 0.000000 15 H 5.202646 3.766651 4.734612 1.080685 0.000000 16 H 4.748394 4.252603 4.686608 1.081364 1.803545 17 C 3.459798 4.085596 3.645978 2.975136 4.055694 18 H 3.667239 4.780543 4.044186 4.055316 5.135860 19 H 4.074863 4.639374 4.385413 2.745013 3.774300 16 17 18 19 16 H 0.000000 17 C 2.746531 0.000000 18 H 3.774637 1.080189 0.000000 19 H 2.141893 1.079814 1.801068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326213 -2.059950 0.583054 2 6 0 -0.864814 -1.414771 -0.523995 3 6 0 -1.422473 -0.042226 -0.388682 4 6 0 -0.809220 0.784827 0.683749 5 6 0 0.247352 0.114832 1.477313 6 6 0 0.252716 -1.265531 1.597151 7 1 0 -0.185793 -3.135705 0.589327 8 1 0 -1.134710 -1.977615 -1.420238 9 1 0 0.777233 0.735125 2.202036 10 1 0 0.824834 -1.751368 2.388543 11 8 0 1.859891 1.548357 -0.639827 12 8 0 0.800246 -0.800455 -1.218096 13 16 0 1.617945 0.157410 -0.439238 14 6 0 -2.413314 0.378731 -1.186525 15 1 0 -2.845998 -0.227678 -1.969427 16 1 0 -2.860945 1.360483 -1.114853 17 6 0 -1.176115 2.049141 0.941972 18 1 0 -0.724522 2.651623 1.716496 19 1 0 -1.945822 2.573046 0.395096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915961 1.0975409 0.9358231 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3288899409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995666 0.005457 0.048035 -0.079447 Ang= 10.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.980862324081E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741902 0.000082085 0.001892210 2 6 -0.001183220 -0.000570121 -0.002006771 3 6 -0.000447724 -0.000027523 0.001080625 4 6 0.002056128 0.000026737 0.001378947 5 6 -0.000784523 -0.000584166 -0.001237439 6 6 0.001091809 0.000594100 -0.001531954 7 1 -0.001323249 -0.000146658 0.000521573 8 1 -0.000803637 -0.000081350 -0.000093303 9 1 -0.000481408 -0.000316446 -0.000661609 10 1 -0.000987111 0.000211384 0.000756755 11 8 -0.000313495 -0.000510741 0.000198080 12 8 0.005403112 0.006759901 0.002531478 13 16 -0.003897445 -0.004851300 -0.002865595 14 6 0.000041744 -0.000345563 -0.000028986 15 1 -0.000046901 -0.000020739 0.000015226 16 1 0.000057644 0.000068136 0.000017353 17 6 -0.000178963 -0.000157145 0.000040698 18 1 -0.000067982 -0.000116526 0.000002792 19 1 0.000123319 -0.000014064 -0.000010080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759901 RMS 0.001676348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275644 RMS 0.000996700 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.34231 0.00210 0.00871 0.00918 0.01607 Eigenvalues --- 0.01728 0.01850 0.01935 0.02344 0.02490 Eigenvalues --- 0.02837 0.03363 0.03639 0.04296 0.04447 Eigenvalues --- 0.04829 0.06916 0.07112 0.08475 0.08578 Eigenvalues --- 0.09286 0.09689 0.09901 0.10581 0.10643 Eigenvalues --- 0.11902 0.12694 0.13065 0.13883 0.15193 Eigenvalues --- 0.20156 0.21992 0.22785 0.24212 0.25537 Eigenvalues --- 0.26582 0.26810 0.26944 0.27904 0.28113 Eigenvalues --- 0.28244 0.29264 0.31000 0.34377 0.36008 Eigenvalues --- 0.39703 0.45591 0.52823 0.71169 0.77161 Eigenvalues --- 0.78305 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D6 1 -0.69567 -0.42657 0.26589 0.16447 -0.13955 R1 D36 D28 D37 D15 1 0.13562 0.13407 -0.13396 0.12992 0.12873 RFO step: Lambda0=2.098354592D-06 Lambda=-6.60188576D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02090530 RMS(Int)= 0.00029636 Iteration 2 RMS(Cart)= 0.00031224 RMS(Int)= 0.00008904 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62659 0.00171 0.00000 0.00585 0.00588 2.63246 R2 2.66890 -0.00063 0.00000 -0.00015 -0.00011 2.66879 R3 2.05016 -0.00011 0.00000 -0.00121 -0.00121 2.04895 R4 2.81129 -0.00045 0.00000 0.00142 0.00138 2.81267 R5 2.06395 0.00028 0.00000 -0.00108 -0.00108 2.06287 R6 3.60120 0.00155 0.00000 0.03808 0.03808 3.63927 R7 2.80941 -0.00013 0.00000 0.00015 0.00011 2.80952 R8 2.53218 -0.00009 0.00000 0.00020 0.00020 2.53238 R9 2.79972 -0.00216 0.00000 -0.00955 -0.00953 2.79018 R10 2.53518 -0.00022 0.00000 0.00009 0.00009 2.53527 R11 2.61834 -0.00104 0.00000 -0.00060 -0.00059 2.61775 R12 2.06211 -0.00081 0.00000 -0.00119 -0.00119 2.06092 R13 2.06115 -0.00006 0.00000 -0.00012 -0.00012 2.06103 R14 2.69477 -0.00056 0.00000 -0.00027 -0.00027 2.69451 R15 2.79830 -0.00728 0.00000 -0.02554 -0.02554 2.77276 R16 2.04220 0.00002 0.00000 -0.00020 -0.00020 2.04200 R17 2.04348 0.00003 0.00000 0.00029 0.00029 2.04377 R18 2.04126 -0.00010 0.00000 -0.00032 -0.00032 2.04094 R19 2.04055 -0.00009 0.00000 -0.00040 -0.00040 2.04015 A1 2.05968 -0.00040 0.00000 -0.00089 -0.00100 2.05869 A2 2.11184 0.00015 0.00000 -0.00544 -0.00581 2.10602 A3 2.09502 0.00030 0.00000 0.01345 0.01317 2.10819 A4 2.09563 -0.00057 0.00000 -0.01113 -0.01110 2.08453 A5 2.10613 0.00043 0.00000 0.01070 0.01051 2.11664 A6 1.67213 0.00039 0.00000 0.00519 0.00510 1.67723 A7 2.04593 0.00005 0.00000 -0.00423 -0.00424 2.04170 A8 1.63408 -0.00129 0.00000 -0.00995 -0.01001 1.62406 A9 1.65405 0.00119 0.00000 0.02088 0.02080 1.67485 A10 2.00892 -0.00011 0.00000 0.00354 0.00345 2.01238 A11 2.10932 -0.00021 0.00000 -0.00310 -0.00306 2.10627 A12 2.16490 0.00032 0.00000 -0.00043 -0.00039 2.16451 A13 2.01416 0.00020 0.00000 -0.00171 -0.00173 2.01243 A14 2.15354 -0.00023 0.00000 -0.00130 -0.00130 2.15224 A15 2.11545 0.00003 0.00000 0.00301 0.00301 2.11847 A16 2.09395 0.00047 0.00000 -0.00197 -0.00202 2.09193 A17 2.03194 -0.00070 0.00000 -0.00164 -0.00170 2.03024 A18 2.10248 0.00008 0.00000 -0.00162 -0.00166 2.10082 A19 2.09058 0.00011 0.00000 0.00061 0.00059 2.09116 A20 2.07767 0.00021 0.00000 0.00225 0.00202 2.07970 A21 2.10429 -0.00024 0.00000 0.00158 0.00138 2.10567 A22 2.09374 -0.00246 0.00000 0.00477 0.00477 2.09850 A23 2.27925 -0.00033 0.00000 0.00449 0.00449 2.28373 A24 2.15451 0.00007 0.00000 0.00109 0.00109 2.15560 A25 2.15537 -0.00011 0.00000 -0.00126 -0.00126 2.15411 A26 1.97330 0.00004 0.00000 0.00018 0.00018 1.97348 A27 2.15235 -0.00004 0.00000 -0.00029 -0.00029 2.15205 A28 2.15881 0.00001 0.00000 0.00003 0.00003 2.15884 A29 1.97201 0.00003 0.00000 0.00026 0.00026 1.97226 D1 -0.51231 -0.00017 0.00000 -0.01092 -0.01091 -0.52322 D2 2.92014 0.00018 0.00000 0.00847 0.00853 2.92867 D3 1.19120 -0.00155 0.00000 -0.02146 -0.02155 1.16965 D4 2.82424 -0.00047 0.00000 -0.05365 -0.05348 2.77077 D5 -0.02649 -0.00012 0.00000 -0.03426 -0.03404 -0.06053 D6 -1.75543 -0.00185 0.00000 -0.06419 -0.06412 -1.81955 D7 0.02060 -0.00002 0.00000 -0.00309 -0.00308 0.01751 D8 -2.96564 -0.00053 0.00000 -0.03547 -0.03554 -3.00119 D9 2.96918 0.00026 0.00000 0.03704 0.03734 3.00652 D10 -0.01706 -0.00025 0.00000 0.00466 0.00488 -0.01218 D11 0.49731 0.00034 0.00000 0.01869 0.01872 0.51603 D12 -2.63501 0.00010 0.00000 0.01761 0.01761 -2.61740 D13 -2.92535 0.00007 0.00000 0.00245 0.00259 -2.92276 D14 0.22552 -0.00018 0.00000 0.00137 0.00147 0.22700 D15 -1.22791 0.00074 0.00000 0.02030 0.02032 -1.20760 D16 1.92295 0.00050 0.00000 0.01922 0.01920 1.94215 D17 -1.11012 0.00020 0.00000 0.00654 0.00658 -1.10354 D18 0.99715 -0.00053 0.00000 -0.00561 -0.00557 0.99158 D19 3.05187 -0.00051 0.00000 -0.00874 -0.00883 3.04305 D20 -0.01987 -0.00029 0.00000 -0.01074 -0.01076 -0.03063 D21 3.13018 -0.00020 0.00000 -0.00953 -0.00956 3.12062 D22 3.11211 -0.00005 0.00000 -0.00963 -0.00961 3.10250 D23 -0.02102 0.00004 0.00000 -0.00843 -0.00842 -0.02944 D24 -0.02033 0.00017 0.00000 0.00368 0.00370 -0.01662 D25 3.12351 0.00017 0.00000 0.00260 0.00262 3.12613 D26 3.13140 -0.00009 0.00000 0.00248 0.00246 3.13387 D27 -0.00794 -0.00009 0.00000 0.00140 0.00138 -0.00656 D28 -0.45009 -0.00037 0.00000 -0.00598 -0.00603 -0.45612 D29 3.03936 0.00007 0.00000 0.01032 0.01033 3.04969 D30 2.68324 -0.00046 0.00000 -0.00718 -0.00722 2.67602 D31 -0.11049 -0.00002 0.00000 0.00912 0.00914 -0.10135 D32 -3.13309 -0.00012 0.00000 -0.00491 -0.00491 -3.13800 D33 0.00013 -0.00011 0.00000 -0.00610 -0.00610 -0.00597 D34 0.01744 -0.00002 0.00000 -0.00362 -0.00362 0.01382 D35 -3.13253 -0.00002 0.00000 -0.00480 -0.00481 -3.13734 D36 0.46883 0.00046 0.00000 0.01419 0.01423 0.48306 D37 -2.83052 0.00102 0.00000 0.04713 0.04724 -2.78329 D38 -3.03479 -0.00015 0.00000 -0.00279 -0.00280 -3.03760 D39 -0.05096 0.00041 0.00000 0.03015 0.03020 -0.02076 D40 -1.86212 0.00053 0.00000 0.01039 0.01039 -1.85172 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.076576 0.001800 NO RMS Displacement 0.020956 0.001200 NO Predicted change in Energy=-3.358035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294169 -2.043046 0.931234 2 6 0 -0.912707 -1.609376 -0.239193 3 6 0 -1.619478 -0.299538 -0.250932 4 6 0 -1.077193 0.723432 0.681721 5 6 0 0.058607 0.279562 1.514186 6 6 0 0.208789 -1.064018 1.816118 7 1 0 -0.078452 -3.094309 1.085909 8 1 0 -1.143582 -2.303984 -1.049045 9 1 0 0.526550 1.040819 2.139408 10 1 0 0.811177 -1.378126 2.669338 11 8 0 1.436313 1.626407 -0.780581 12 8 0 0.673461 -0.877278 -1.049682 13 16 0 1.372811 0.248386 -0.419840 14 6 0 -2.673619 -0.098551 -1.053552 15 1 0 -3.056724 -0.845913 -1.733501 16 1 0 -3.227856 0.829526 -1.087817 17 6 0 -1.575927 1.964610 0.784948 18 1 0 -1.179805 2.708611 1.460218 19 1 0 -2.406698 2.326921 0.198356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393039 0.000000 3 C 2.488730 1.488401 0.000000 4 C 2.885963 2.513390 1.486736 0.000000 5 C 2.420493 2.754246 2.503391 1.476502 0.000000 6 C 1.412261 2.404053 2.863510 2.477011 1.385252 7 H 1.084257 2.157985 3.460151 3.966862 3.403705 8 H 2.170506 1.091625 2.209358 3.487866 3.832769 9 H 3.412255 3.840928 3.480764 2.190337 1.090590 10 H 2.164466 3.388923 3.949609 3.454433 2.156077 11 O 4.403381 4.035008 3.650706 3.044898 2.996334 12 O 2.493863 1.925821 2.495867 2.936804 2.879191 13 S 3.139249 2.950849 3.046727 2.727935 2.338496 14 C 3.658172 2.458981 1.340078 2.497080 3.768462 15 H 4.020652 2.722616 2.135933 3.494951 4.638905 16 H 4.575451 3.468186 2.135893 2.787090 4.227731 17 C 4.210178 3.776519 2.490243 1.341608 2.458225 18 H 4.862347 4.648048 3.488597 2.134835 2.727060 19 H 4.908818 4.232953 2.778464 2.138318 3.464220 6 7 8 9 10 6 C 0.000000 7 H 2.176648 0.000000 8 H 3.402291 2.513393 0.000000 9 H 2.153097 4.309892 4.913581 0.000000 10 H 1.090651 2.498794 4.301705 2.492616 0.000000 11 O 3.935486 5.297495 4.709131 3.113988 4.617354 12 O 2.909227 3.168808 2.310225 3.724376 3.755120 13 S 2.841982 3.942976 3.639057 2.809602 3.536100 14 C 4.180361 4.504082 2.684207 4.662000 5.257474 15 H 4.828140 4.677013 2.500912 5.603483 5.884632 16 H 4.881483 5.480903 3.763586 4.955319 5.941693 17 C 3.663483 5.284474 4.665977 2.666150 4.519189 18 H 4.035789 5.918358 5.605696 2.480822 4.703978 19 H 4.577816 5.966424 4.959511 3.745089 5.494347 11 12 13 14 15 11 O 0.000000 12 O 2.631121 0.000000 13 S 1.425871 1.467281 0.000000 14 C 4.465594 3.436477 4.110420 0.000000 15 H 5.216110 3.792475 4.748050 1.080578 0.000000 16 H 4.741717 4.258509 4.685088 1.081517 1.803688 17 C 3.411576 4.062257 3.618286 2.973490 4.053934 18 H 3.610598 4.753187 4.012876 4.053477 5.133936 19 H 4.027129 4.616478 4.357427 2.742523 3.771137 16 17 18 19 16 H 0.000000 17 C 2.743088 0.000000 18 H 3.770670 1.080018 0.000000 19 H 2.137927 1.079603 1.800902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446635 -2.051744 0.568028 2 6 0 -0.946505 -1.369440 -0.538836 3 6 0 -1.424216 0.031265 -0.380227 4 6 0 -0.748995 0.815871 0.686943 5 6 0 0.269717 0.080341 1.462366 6 6 0 0.184028 -1.297110 1.581573 7 1 0 -0.414293 -3.135436 0.581391 8 1 0 -1.264003 -1.902268 -1.437131 9 1 0 0.837849 0.662348 2.188920 10 1 0 0.698048 -1.818197 2.390134 11 8 0 1.925283 1.463941 -0.616763 12 8 0 0.764592 -0.816745 -1.228373 13 16 0 1.621391 0.081346 -0.445916 14 6 0 -2.403910 0.511800 -1.158105 15 1 0 -2.884371 -0.063824 -1.936221 16 1 0 -2.794242 1.516734 -1.071927 17 6 0 -1.036808 2.099132 0.952121 18 1 0 -0.543931 2.669881 1.725268 19 1 0 -1.776372 2.670966 0.412127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964555 1.1020517 0.9355207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5439683038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.005108 -0.002476 0.027033 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955906811930E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451609 0.000857738 -0.002436374 2 6 -0.001360209 0.000023540 0.002827980 3 6 0.000208175 -0.000165051 -0.000623912 4 6 -0.000770102 0.000589812 -0.001012008 5 6 0.000757673 -0.000765789 0.001833750 6 6 -0.000008961 -0.001105374 -0.000184774 7 1 0.000567849 0.000267596 0.000451803 8 1 0.000688664 -0.000036930 0.000169127 9 1 0.000053466 0.000105884 -0.000056734 10 1 0.000188491 0.000192693 -0.000178459 11 8 0.000339491 -0.000091872 -0.000075862 12 8 0.000749201 -0.001003133 -0.000866609 13 16 0.000454338 0.001239078 -0.000039149 14 6 -0.000107237 -0.000150935 0.000039541 15 1 0.000039963 0.000036283 -0.000049718 16 1 -0.000057824 -0.000049213 0.000063636 17 6 -0.000297579 0.000039698 0.000138862 18 1 0.000054657 0.000029547 -0.000032416 19 1 -0.000048446 -0.000013571 0.000031317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002827980 RMS 0.000754118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169984 RMS 0.000538382 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33463 0.00145 0.00481 0.01052 0.01578 Eigenvalues --- 0.01785 0.01905 0.02043 0.02233 0.02437 Eigenvalues --- 0.02921 0.03537 0.03752 0.04325 0.04473 Eigenvalues --- 0.04945 0.06963 0.07159 0.08475 0.08579 Eigenvalues --- 0.09327 0.09768 0.10308 0.10582 0.10645 Eigenvalues --- 0.11863 0.12736 0.13094 0.13890 0.15212 Eigenvalues --- 0.20006 0.22018 0.22834 0.24222 0.25573 Eigenvalues --- 0.26676 0.26813 0.26949 0.27903 0.28116 Eigenvalues --- 0.28248 0.29604 0.31155 0.34607 0.36113 Eigenvalues --- 0.39699 0.45562 0.52768 0.71256 0.77164 Eigenvalues --- 0.78305 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D28 1 -0.70313 -0.43105 0.27486 0.16560 -0.13411 D36 R1 D15 D6 D37 1 0.13056 0.13013 0.12339 -0.11728 0.11390 RFO step: Lambda0=1.991179019D-05 Lambda=-1.93831236D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03565012 RMS(Int)= 0.00052214 Iteration 2 RMS(Cart)= 0.00080674 RMS(Int)= 0.00013973 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 -0.00199 0.00000 -0.01299 -0.01302 2.61944 R2 2.66879 -0.00061 0.00000 0.00057 0.00058 2.66937 R3 2.04895 -0.00008 0.00000 0.00058 0.00058 2.04953 R4 2.81267 -0.00021 0.00000 -0.00257 -0.00252 2.81015 R5 2.06287 -0.00025 0.00000 -0.00140 -0.00140 2.06147 R6 3.63927 0.00174 0.00000 0.01831 0.01831 3.65759 R7 2.80952 0.00028 0.00000 0.00196 0.00195 2.81147 R8 2.53238 0.00004 0.00000 -0.00097 -0.00097 2.53141 R9 2.79018 0.00164 0.00000 0.00798 0.00792 2.79811 R10 2.53527 0.00017 0.00000 -0.00030 -0.00030 2.53497 R11 2.61775 -0.00017 0.00000 -0.00508 -0.00505 2.61270 R12 2.06092 0.00006 0.00000 -0.00165 -0.00165 2.05926 R13 2.06103 -0.00009 0.00000 -0.00072 -0.00072 2.06031 R14 2.69451 -0.00005 0.00000 -0.00179 -0.00179 2.69272 R15 2.77276 0.00121 0.00000 0.01402 0.01402 2.78678 R16 2.04200 -0.00001 0.00000 -0.00025 -0.00025 2.04174 R17 2.04377 -0.00001 0.00000 -0.00012 -0.00012 2.04365 R18 2.04094 0.00002 0.00000 0.00020 0.00020 2.04114 R19 2.04015 0.00002 0.00000 0.00010 0.00010 2.04025 A1 2.05869 0.00071 0.00000 0.00511 0.00489 2.06358 A2 2.10602 0.00033 0.00000 0.00640 0.00624 2.11226 A3 2.10819 -0.00103 0.00000 -0.00657 -0.00680 2.10140 A4 2.08453 0.00033 0.00000 -0.00342 -0.00333 2.08121 A5 2.11664 -0.00057 0.00000 -0.01442 -0.01447 2.10217 A6 1.67723 -0.00011 0.00000 -0.00354 -0.00366 1.67357 A7 2.04170 0.00024 0.00000 0.01787 0.01783 2.05952 A8 1.62406 0.00102 0.00000 0.02031 0.02038 1.64445 A9 1.67485 -0.00084 0.00000 -0.01572 -0.01590 1.65895 A10 2.01238 -0.00015 0.00000 -0.00723 -0.00744 2.00494 A11 2.10627 -0.00008 0.00000 -0.00754 -0.00802 2.09824 A12 2.16451 0.00023 0.00000 0.01437 0.01382 2.17834 A13 2.01243 -0.00032 0.00000 0.00424 0.00424 2.01668 A14 2.15224 0.00005 0.00000 -0.00420 -0.00429 2.14795 A15 2.11847 0.00027 0.00000 -0.00020 -0.00030 2.11817 A16 2.09193 -0.00031 0.00000 -0.00599 -0.00597 2.08596 A17 2.03024 0.00014 0.00000 0.00017 0.00015 2.03039 A18 2.10082 0.00025 0.00000 0.00874 0.00871 2.10953 A19 2.09116 -0.00013 0.00000 -0.00298 -0.00294 2.08822 A20 2.07970 0.00024 0.00000 0.00318 0.00315 2.08285 A21 2.10567 -0.00010 0.00000 0.00075 0.00071 2.10638 A22 2.09850 0.00217 0.00000 -0.00189 -0.00189 2.09661 A23 2.28373 0.00034 0.00000 0.00671 0.00671 2.29045 A24 2.15560 0.00001 0.00000 0.00043 0.00043 2.15602 A25 2.15411 0.00001 0.00000 -0.00044 -0.00044 2.15367 A26 1.97348 -0.00001 0.00000 0.00001 0.00000 1.97348 A27 2.15205 -0.00001 0.00000 -0.00005 -0.00005 2.15200 A28 2.15884 0.00000 0.00000 -0.00050 -0.00050 2.15833 A29 1.97226 0.00001 0.00000 0.00053 0.00053 1.97279 D1 -0.52322 -0.00020 0.00000 -0.02252 -0.02264 -0.54586 D2 2.92867 -0.00022 0.00000 -0.02581 -0.02591 2.90276 D3 1.16965 0.00098 0.00000 -0.00159 -0.00170 1.16795 D4 2.77077 -0.00012 0.00000 -0.05833 -0.05849 2.71228 D5 -0.06053 -0.00014 0.00000 -0.06162 -0.06176 -0.12229 D6 -1.81955 0.00106 0.00000 -0.03740 -0.03755 -1.85710 D7 0.01751 0.00015 0.00000 0.00839 0.00839 0.02590 D8 -3.00119 0.00010 0.00000 -0.00048 -0.00041 -3.00159 D9 3.00652 0.00019 0.00000 0.04544 0.04518 3.05170 D10 -0.01218 0.00014 0.00000 0.03657 0.03639 0.02421 D11 0.51603 -0.00012 0.00000 0.02205 0.02209 0.53812 D12 -2.61740 0.00016 0.00000 0.07339 0.07303 -2.54438 D13 -2.92276 -0.00024 0.00000 0.01972 0.01973 -2.90303 D14 0.22700 0.00004 0.00000 0.07106 0.07067 0.29766 D15 -1.20760 -0.00064 0.00000 0.01486 0.01503 -1.19257 D16 1.94215 -0.00035 0.00000 0.06620 0.06597 2.00812 D17 -1.10354 -0.00067 0.00000 -0.00270 -0.00271 -1.10625 D18 0.99158 -0.00019 0.00000 -0.00348 -0.00335 0.98823 D19 3.04305 0.00010 0.00000 0.01576 0.01565 3.05869 D20 -0.03063 0.00010 0.00000 -0.01221 -0.01221 -0.04283 D21 3.12062 0.00029 0.00000 0.00731 0.00738 3.12800 D22 3.10250 -0.00019 0.00000 -0.06560 -0.06594 3.03656 D23 -0.02944 -0.00001 0.00000 -0.04608 -0.04635 -0.07579 D24 -0.01662 -0.00022 0.00000 -0.04122 -0.04137 -0.05799 D25 3.12613 -0.00024 0.00000 -0.03571 -0.03586 3.09028 D26 3.13387 0.00010 0.00000 0.01490 0.01504 -3.13427 D27 -0.00656 0.00007 0.00000 0.02041 0.02056 0.01400 D28 -0.45612 0.00028 0.00000 0.00247 0.00249 -0.45363 D29 3.04969 0.00001 0.00000 -0.00792 -0.00787 3.04182 D30 2.67602 0.00010 0.00000 -0.01666 -0.01676 2.65926 D31 -0.10135 -0.00017 0.00000 -0.02705 -0.02712 -0.12847 D32 -3.13800 -0.00004 0.00000 -0.00812 -0.00814 3.13705 D33 -0.00597 -0.00005 0.00000 -0.01137 -0.01138 -0.01735 D34 0.01382 0.00016 0.00000 0.01252 0.01254 0.02636 D35 -3.13734 0.00015 0.00000 0.00928 0.00929 -3.12804 D36 0.48306 -0.00032 0.00000 -0.00062 -0.00058 0.48248 D37 -2.78329 -0.00024 0.00000 0.00855 0.00850 -2.77478 D38 -3.03760 -0.00007 0.00000 0.00823 0.00827 -3.02933 D39 -0.02076 0.00001 0.00000 0.01740 0.01735 -0.00340 D40 -1.85172 -0.00068 0.00000 -0.00252 -0.00252 -1.85425 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.138727 0.001800 NO RMS Displacement 0.035641 0.001200 NO Predicted change in Energy=-9.097343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306643 -2.029096 0.911579 2 6 0 -0.902135 -1.591515 -0.261161 3 6 0 -1.615406 -0.286708 -0.270803 4 6 0 -1.069257 0.731980 0.665917 5 6 0 0.062854 0.283161 1.508142 6 6 0 0.199745 -1.060017 1.805898 7 1 0 -0.133461 -3.084693 1.090463 8 1 0 -1.103584 -2.291352 -1.073362 9 1 0 0.535249 1.044324 2.128588 10 1 0 0.786459 -1.382168 2.666520 11 8 0 1.509724 1.625556 -0.759449 12 8 0 0.714224 -0.876078 -1.049665 13 16 0 1.417294 0.248535 -0.404935 14 6 0 -2.705282 -0.119687 -1.031531 15 1 0 -3.087825 -0.876849 -1.700655 16 1 0 -3.289441 0.790350 -1.043009 17 6 0 -1.576778 1.968495 0.779649 18 1 0 -1.185852 2.709599 1.461273 19 1 0 -2.408388 2.330298 0.193838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386149 0.000000 3 C 2.479275 1.487067 0.000000 4 C 2.874974 2.507196 1.487767 0.000000 5 C 2.416392 2.752462 2.511165 1.480694 0.000000 6 C 1.412569 2.401950 2.864519 2.474102 1.382580 7 H 1.084562 2.155766 3.446436 3.952587 3.399328 8 H 2.154967 1.090882 2.219157 3.488095 3.827905 9 H 3.411130 3.837268 3.486265 2.193491 1.089716 10 H 2.166381 3.386221 3.949285 3.451914 2.153779 11 O 4.409990 4.051530 3.696210 3.079171 3.006231 12 O 2.493612 1.935512 2.526096 2.951251 2.882793 13 S 3.145278 2.964153 3.082490 2.750161 2.344264 14 C 3.629737 2.451752 1.339565 2.506641 3.778201 15 H 3.985777 2.712956 2.135594 3.501944 4.644220 16 H 4.546073 3.461762 2.135123 2.802330 4.243052 17 C 4.196592 3.769894 2.488148 1.341447 2.461593 18 H 4.850815 4.641859 3.487472 2.134751 2.729297 19 H 4.892526 4.225688 2.773704 2.137932 3.467737 6 7 8 9 10 6 C 0.000000 7 H 2.173059 0.000000 8 H 3.391901 2.500533 0.000000 9 H 2.155214 4.309717 4.905608 0.000000 10 H 1.090267 2.495756 4.287842 2.498068 0.000000 11 O 3.938192 5.320589 4.719119 3.102933 4.615926 12 O 2.907364 3.190093 2.303907 3.717698 3.751183 13 S 2.842977 3.968811 3.640418 2.798219 3.534258 14 C 4.168263 4.461881 2.698762 4.673577 5.240391 15 H 4.810155 4.625276 2.516253 5.610764 5.859833 16 H 4.869759 5.433955 3.778330 4.975117 5.923968 17 C 3.658020 5.264454 4.669460 2.671026 4.513547 18 H 4.030962 5.900749 5.607196 2.486088 4.699488 19 H 4.571142 5.941494 4.966685 3.749931 5.486675 11 12 13 14 15 11 O 0.000000 12 O 2.641064 0.000000 13 S 1.424925 1.474699 0.000000 14 C 4.570140 3.502211 4.186149 0.000000 15 H 5.318398 3.857378 4.820942 1.080444 0.000000 16 H 4.879545 4.336631 4.780592 1.081453 1.803524 17 C 3.465966 4.084933 3.650475 2.985700 4.065852 18 H 3.656895 4.772020 4.039299 4.065415 5.145668 19 H 4.093534 4.645197 4.396375 2.755377 3.786361 16 17 18 19 16 H 0.000000 17 C 2.764657 0.000000 18 H 3.792101 1.080124 0.000000 19 H 2.162749 1.079654 1.801349 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483851 -2.015262 0.603077 2 6 0 -0.953844 -1.360114 -0.524441 3 6 0 -1.431519 0.042918 -0.403216 4 6 0 -0.751606 0.846865 0.647897 5 6 0 0.256337 0.121616 1.454444 6 6 0 0.149879 -1.248504 1.605983 7 1 0 -0.501001 -3.097716 0.668455 8 1 0 -1.243972 -1.925106 -1.411364 9 1 0 0.830468 0.719414 2.161899 10 1 0 0.641998 -1.756435 2.435746 11 8 0 1.990884 1.420627 -0.629145 12 8 0 0.788023 -0.859346 -1.203661 13 16 0 1.650854 0.051472 -0.428631 14 6 0 -2.449159 0.476366 -1.158839 15 1 0 -2.932437 -0.128107 -1.912771 16 1 0 -2.867492 1.470544 -1.080428 17 6 0 -1.042776 2.134197 0.887643 18 1 0 -0.554442 2.720177 1.652382 19 1 0 -1.778810 2.694945 0.331344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3114388 1.0800552 0.9197134 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9135444318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013069 0.004365 0.004532 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.984119491886E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382194 -0.002391641 0.004555065 2 6 -0.001534175 -0.000427371 -0.002116713 3 6 0.000895769 -0.001561508 0.001474174 4 6 -0.000162286 0.000477153 -0.000773632 5 6 -0.001104903 0.001803475 -0.001146708 6 6 -0.000108143 -0.000883379 0.001275120 7 1 0.001985203 0.000036891 -0.000697052 8 1 -0.000913664 0.000699411 -0.001074008 9 1 -0.000226045 0.000111814 0.000422863 10 1 0.000548087 -0.000120095 -0.000293848 11 8 -0.000165643 -0.000045567 -0.000271633 12 8 0.003502409 0.005515574 0.001972909 13 16 -0.003331555 -0.005021012 -0.002589238 14 6 0.000530928 0.001721858 -0.000455807 15 1 0.000003841 -0.000050105 0.000015071 16 1 0.000024655 0.000029292 -0.000068450 17 6 0.000466059 0.000095097 -0.000237313 18 1 -0.000038818 0.000004995 -0.000012061 19 1 0.000010475 0.000005119 0.000021260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515574 RMS 0.001617338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006781860 RMS 0.001073516 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34068 -0.00503 0.00879 0.01109 0.01649 Eigenvalues --- 0.01778 0.01907 0.02044 0.02258 0.02473 Eigenvalues --- 0.03140 0.03619 0.03808 0.04324 0.04470 Eigenvalues --- 0.04948 0.06969 0.07222 0.08475 0.08579 Eigenvalues --- 0.09277 0.09810 0.10352 0.10583 0.10646 Eigenvalues --- 0.11864 0.12771 0.13125 0.13975 0.15239 Eigenvalues --- 0.20000 0.22094 0.22818 0.24238 0.25678 Eigenvalues --- 0.26710 0.26815 0.26952 0.27904 0.28118 Eigenvalues --- 0.28249 0.29994 0.31206 0.35478 0.36397 Eigenvalues --- 0.39860 0.45668 0.53037 0.71322 0.77165 Eigenvalues --- 0.78307 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D28 1 -0.70861 -0.42338 0.26269 0.16398 -0.14253 D36 R1 D37 D15 D6 1 0.13709 0.13294 0.11800 0.11769 -0.11424 RFO step: Lambda0=9.245170402D-06 Lambda=-5.05440374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14009322 RMS(Int)= 0.01129790 Iteration 2 RMS(Cart)= 0.01806528 RMS(Int)= 0.00075548 Iteration 3 RMS(Cart)= 0.00019466 RMS(Int)= 0.00074714 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 0.00468 0.00000 0.05170 0.05207 2.67151 R2 2.66937 0.00086 0.00000 -0.00589 -0.00511 2.66426 R3 2.04953 0.00017 0.00000 -0.00418 -0.00418 2.04534 R4 2.81015 0.00024 0.00000 0.00684 0.00646 2.81661 R5 2.06147 0.00052 0.00000 0.00161 0.00161 2.06308 R6 3.65759 0.00053 0.00000 -0.05510 -0.05510 3.60248 R7 2.81147 -0.00053 0.00000 -0.00182 -0.00258 2.80889 R8 2.53141 0.00005 0.00000 -0.00206 -0.00206 2.52935 R9 2.79811 -0.00075 0.00000 -0.01587 -0.01616 2.78194 R10 2.53497 -0.00009 0.00000 0.00137 0.00137 2.53634 R11 2.61270 0.00207 0.00000 0.04054 0.04092 2.65362 R12 2.05926 0.00022 0.00000 0.00525 0.00525 2.06451 R13 2.06031 0.00010 0.00000 -0.00142 -0.00142 2.05888 R14 2.69272 0.00001 0.00000 0.00597 0.00597 2.69868 R15 2.78678 -0.00678 0.00000 -0.05662 -0.05662 2.73015 R16 2.04174 0.00002 0.00000 -0.00009 -0.00009 2.04165 R17 2.04365 0.00001 0.00000 -0.00038 -0.00038 2.04327 R18 2.04114 -0.00002 0.00000 0.00017 0.00017 2.04131 R19 2.04025 -0.00002 0.00000 0.00047 0.00047 2.04072 A1 2.06358 -0.00103 0.00000 -0.02521 -0.02592 2.03766 A2 2.11226 0.00076 0.00000 0.02572 0.02591 2.13817 A3 2.10140 0.00021 0.00000 -0.00296 -0.00269 2.09871 A4 2.08121 -0.00021 0.00000 -0.01181 -0.01342 2.06778 A5 2.10217 0.00104 0.00000 0.05289 0.05346 2.15563 A6 1.67357 0.00107 0.00000 0.01415 0.01452 1.68809 A7 2.05952 -0.00062 0.00000 -0.02831 -0.02821 2.03131 A8 1.64445 -0.00164 0.00000 0.00715 0.00699 1.65144 A9 1.65895 -0.00018 0.00000 -0.06448 -0.06455 1.59439 A10 2.00494 0.00090 0.00000 -0.00216 -0.00637 1.99857 A11 2.09824 0.00124 0.00000 0.01094 0.01135 2.10959 A12 2.17834 -0.00211 0.00000 -0.01341 -0.01284 2.16550 A13 2.01668 -0.00001 0.00000 0.00249 -0.00078 2.01590 A14 2.14795 0.00018 0.00000 -0.00083 0.00063 2.14858 A15 2.11817 -0.00017 0.00000 -0.00093 0.00053 2.11870 A16 2.08596 0.00090 0.00000 0.01618 0.01445 2.10041 A17 2.03039 -0.00035 0.00000 0.00029 0.00113 2.03152 A18 2.10953 -0.00042 0.00000 -0.01967 -0.01881 2.09072 A19 2.08822 -0.00008 0.00000 0.01031 0.00965 2.09787 A20 2.08285 -0.00004 0.00000 0.00915 0.00947 2.09231 A21 2.10638 0.00008 0.00000 -0.02063 -0.02031 2.08606 A22 2.09661 -0.00044 0.00000 -0.00002 -0.00002 2.09659 A23 2.29045 -0.00086 0.00000 -0.02002 -0.02002 2.27042 A24 2.15602 -0.00006 0.00000 0.00027 0.00023 2.15625 A25 2.15367 0.00005 0.00000 -0.00012 -0.00016 2.15351 A26 1.97348 0.00001 0.00000 -0.00023 -0.00027 1.97321 A27 2.15200 0.00004 0.00000 0.00129 0.00128 2.15328 A28 2.15833 0.00000 0.00000 0.00009 0.00007 2.15841 A29 1.97279 -0.00003 0.00000 -0.00148 -0.00150 1.97129 D1 -0.54586 0.00093 0.00000 -0.03440 -0.03369 -0.57955 D2 2.90276 0.00025 0.00000 -0.07665 -0.07717 2.82559 D3 1.16795 -0.00040 0.00000 -0.02007 -0.01987 1.14808 D4 2.71228 0.00155 0.00000 -0.01018 -0.00943 2.70284 D5 -0.12229 0.00087 0.00000 -0.05242 -0.05291 -0.17521 D6 -1.85710 0.00022 0.00000 0.00415 0.00438 -1.85272 D7 0.02590 -0.00015 0.00000 -0.01334 -0.01351 0.01238 D8 -3.00159 0.00024 0.00000 -0.00049 -0.00070 -3.00229 D9 3.05170 -0.00073 0.00000 -0.03541 -0.03515 3.01655 D10 0.02421 -0.00033 0.00000 -0.02255 -0.02234 0.00187 D11 0.53812 -0.00027 0.00000 0.13426 0.13408 0.67220 D12 -2.54438 -0.00078 0.00000 0.21656 0.21701 -2.32736 D13 -2.90303 0.00068 0.00000 0.18966 0.18873 -2.71430 D14 0.29766 0.00017 0.00000 0.27196 0.27166 0.56932 D15 -1.19257 -0.00052 0.00000 0.11569 0.11562 -1.07695 D16 2.00812 -0.00103 0.00000 0.19799 0.19855 2.20668 D17 -1.10625 0.00014 0.00000 -0.00270 -0.00203 -1.10828 D18 0.98823 -0.00018 0.00000 -0.01149 -0.01228 0.97594 D19 3.05869 -0.00107 0.00000 -0.04768 -0.04755 3.01115 D20 -0.04283 -0.00039 0.00000 -0.16600 -0.16609 -0.20892 D21 3.12800 -0.00047 0.00000 -0.19414 -0.19427 2.93373 D22 3.03656 0.00028 0.00000 -0.25165 -0.25110 2.78545 D23 -0.07579 0.00019 0.00000 -0.27979 -0.27929 -0.35508 D24 -0.05799 0.00036 0.00000 -0.05545 -0.05564 -0.11363 D25 3.09028 0.00040 0.00000 -0.03826 -0.03846 3.05182 D26 -3.13427 -0.00032 0.00000 0.03498 0.03518 -3.09910 D27 0.01400 -0.00028 0.00000 0.05216 0.05236 0.06636 D28 -0.45363 0.00035 0.00000 0.12387 0.12408 -0.32955 D29 3.04182 0.00007 0.00000 0.13758 0.13765 -3.10371 D30 2.65926 0.00045 0.00000 0.15148 0.15175 2.81100 D31 -0.12847 0.00016 0.00000 0.16519 0.16531 0.03684 D32 3.13705 0.00004 0.00000 -0.00482 -0.00482 3.13223 D33 -0.01735 0.00005 0.00000 -0.01538 -0.01539 -0.03274 D34 0.02636 -0.00006 0.00000 -0.03460 -0.03460 -0.00824 D35 -3.12804 -0.00004 0.00000 -0.04517 -0.04517 3.10997 D36 0.48248 -0.00035 0.00000 -0.02923 -0.02957 0.45291 D37 -2.77478 -0.00076 0.00000 -0.04025 -0.04036 -2.81514 D38 -3.02933 -0.00002 0.00000 -0.03902 -0.03917 -3.06850 D39 -0.00340 -0.00043 0.00000 -0.05003 -0.04996 -0.05337 D40 -1.85425 -0.00005 0.00000 -0.01904 -0.01904 -1.87329 Item Value Threshold Converged? Maximum Force 0.006782 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.465234 0.001800 NO RMS Displacement 0.153637 0.001200 NO Predicted change in Energy=-1.949139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294091 -2.072226 0.870024 2 6 0 -0.851395 -1.578150 -0.331579 3 6 0 -1.614394 -0.298521 -0.287612 4 6 0 -1.040270 0.730932 0.617923 5 6 0 0.012511 0.256009 1.530774 6 6 0 0.148301 -1.114430 1.805241 7 1 0 -0.086695 -3.122988 1.026126 8 1 0 -0.964732 -2.179799 -1.235491 9 1 0 0.419049 0.992121 2.228204 10 1 0 0.702529 -1.432928 2.687529 11 8 0 1.426370 1.700199 -0.614281 12 8 0 0.743974 -0.782548 -1.006853 13 16 0 1.367070 0.309486 -0.295184 14 6 0 -2.804007 -0.187180 -0.890883 15 1 0 -3.230049 -0.957333 -1.517464 16 1 0 -3.428092 0.692766 -0.817949 17 6 0 -1.441623 2.011691 0.619642 18 1 0 -1.033359 2.761459 1.281481 19 1 0 -2.189599 2.405575 -0.052353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413701 0.000000 3 C 2.495867 1.490487 0.000000 4 C 2.911706 2.503815 1.486400 0.000000 5 C 2.439523 2.752968 2.502170 1.472140 0.000000 6 C 1.409864 2.404253 2.855318 2.495553 1.404234 7 H 1.082349 2.194231 3.469493 3.991069 3.417913 8 H 2.212357 1.091734 2.204482 3.451551 3.813186 9 H 3.426872 3.843542 3.482812 2.188798 1.092494 10 H 2.169166 3.398645 3.937827 3.464521 2.160258 11 O 4.403900 4.001963 3.653469 2.922690 2.947192 12 O 2.502702 1.906352 2.512666 2.848516 2.837814 13 S 3.128853 2.913089 3.042837 2.608959 2.274162 14 C 3.599148 2.461770 1.338473 2.496035 3.740804 15 H 3.944988 2.729419 2.134691 3.493601 4.612824 16 H 4.507371 3.468859 2.133871 2.786554 4.188676 17 C 4.249458 3.760339 2.487979 1.342174 2.455012 18 H 4.907171 4.633280 3.487568 2.136211 2.726403 19 H 4.949185 4.211749 2.774589 2.138845 3.460667 6 7 8 9 10 6 C 0.000000 7 H 2.167152 0.000000 8 H 3.408799 2.602972 0.000000 9 H 2.165586 4.316815 4.896235 0.000000 10 H 1.089514 2.497887 4.327548 2.484392 0.000000 11 O 3.925517 5.314454 4.599745 3.097707 4.608945 12 O 2.893587 3.209466 2.219068 3.704136 3.751423 13 S 2.815089 3.954892 3.538082 2.780688 3.517699 14 C 4.104266 4.435952 2.733535 4.637623 5.162627 15 H 4.741128 4.587001 2.589515 5.580888 5.776965 16 H 4.789329 5.396806 3.807113 4.916214 5.819707 17 C 3.702180 5.325972 4.608420 2.662535 4.554002 18 H 4.085727 5.965575 5.545799 2.477162 4.752174 19 H 4.615937 6.012514 4.891398 3.742171 5.532221 11 12 13 14 15 11 O 0.000000 12 O 2.604575 0.000000 13 S 1.428082 1.444735 0.000000 14 C 4.640560 3.599455 4.242572 0.000000 15 H 5.436952 4.010502 4.922631 1.080394 0.000000 16 H 4.962077 4.429263 4.838777 1.081252 1.803155 17 C 3.137671 3.902575 3.409276 2.995465 4.071952 18 H 3.281837 4.577703 3.776255 4.068025 5.146741 19 H 3.726735 4.436333 4.135511 2.793386 3.812904 16 17 18 19 16 H 0.000000 17 C 2.784294 0.000000 18 H 3.797610 1.080213 0.000000 19 H 2.248047 1.079904 1.800738 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770659 -1.982976 0.510308 2 6 0 -1.139523 -1.176224 -0.590437 3 6 0 -1.424777 0.266803 -0.349909 4 6 0 -0.528044 0.915605 0.642216 5 6 0 0.310878 -0.000277 1.432512 6 6 0 -0.021837 -1.361025 1.530190 7 1 0 -0.929073 -3.053558 0.525798 8 1 0 -1.458018 -1.579786 -1.553547 9 1 0 0.948803 0.458348 2.191628 10 1 0 0.400454 -1.960466 2.336033 11 8 0 2.109297 1.160625 -0.593305 12 8 0 0.624406 -0.876478 -1.248376 13 16 0 1.586548 -0.159859 -0.443392 14 6 0 -2.512418 0.847909 -0.870355 15 1 0 -3.179534 0.354612 -1.562355 16 1 0 -2.801724 1.867721 -0.657298 17 6 0 -0.472959 2.244597 0.821591 18 1 0 0.170869 2.720120 1.547004 19 1 0 -1.050135 2.951118 0.243760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3498944 1.1232131 0.9220213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7162724312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996541 -0.019695 -0.022625 0.077501 Ang= -9.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130012158635E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004462475 0.012169427 -0.009201445 2 6 0.011365537 -0.000864020 0.005041485 3 6 -0.002712330 -0.004536818 0.008704229 4 6 -0.006360649 0.003774776 0.000159693 5 6 0.005018337 -0.013320447 0.002774890 6 6 -0.004560324 0.007409551 -0.003945664 7 1 -0.000190754 0.000328947 -0.002765019 8 1 -0.002160793 -0.004086030 0.003982487 9 1 0.000119657 -0.001028252 -0.000875308 10 1 -0.000617813 -0.000593981 0.000014196 11 8 0.001509885 0.001338561 0.000309789 12 8 -0.013540957 -0.022290720 -0.009711596 13 16 0.016573513 0.020532530 0.009233379 14 6 0.001839422 0.001142016 -0.003688236 15 1 -0.000141687 -0.000160310 0.000119071 16 1 -0.000058629 0.000060040 0.000165246 17 6 -0.001671749 0.000265198 -0.000489322 18 1 0.000114269 0.000010545 0.000030838 19 1 -0.000062460 -0.000151014 0.000141287 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290720 RMS 0.006619229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029031791 RMS 0.004973148 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34040 -0.00185 0.00876 0.01111 0.01672 Eigenvalues --- 0.01778 0.01910 0.02059 0.02290 0.02473 Eigenvalues --- 0.03171 0.03617 0.03798 0.04346 0.04480 Eigenvalues --- 0.05026 0.06942 0.07210 0.08476 0.08579 Eigenvalues --- 0.09268 0.09831 0.10330 0.10584 0.10645 Eigenvalues --- 0.11877 0.12695 0.13141 0.13783 0.15220 Eigenvalues --- 0.20024 0.22151 0.22783 0.24256 0.25680 Eigenvalues --- 0.26696 0.26812 0.26949 0.27899 0.28115 Eigenvalues --- 0.28211 0.30144 0.31168 0.35602 0.37274 Eigenvalues --- 0.40579 0.45659 0.53425 0.71366 0.77156 Eigenvalues --- 0.78309 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D28 1 -0.70633 -0.42257 0.26607 0.16233 -0.14575 D36 R1 D37 D30 A9 1 0.13957 0.12960 0.12073 -0.11712 0.11408 RFO step: Lambda0=1.865786852D-04 Lambda=-6.42373261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16340503 RMS(Int)= 0.01255314 Iteration 2 RMS(Cart)= 0.02630490 RMS(Int)= 0.00214518 Iteration 3 RMS(Cart)= 0.00028045 RMS(Int)= 0.00213927 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00213927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67151 -0.01821 0.00000 -0.04155 -0.04168 2.62983 R2 2.66426 -0.00516 0.00000 -0.01106 -0.00930 2.65496 R3 2.04534 -0.00075 0.00000 0.00170 0.00170 2.04704 R4 2.81661 -0.00030 0.00000 -0.00393 -0.00519 2.81142 R5 2.06308 -0.00082 0.00000 0.00237 0.00237 2.06545 R6 3.60248 0.00369 0.00000 -0.07770 -0.07770 3.52478 R7 2.80889 -0.00150 0.00000 0.01218 0.01027 2.81915 R8 2.52935 0.00016 0.00000 -0.00228 -0.00228 2.52707 R9 2.78194 0.00415 0.00000 0.01084 0.01081 2.79275 R10 2.53634 0.00060 0.00000 -0.00015 -0.00015 2.53620 R11 2.65362 -0.01096 0.00000 -0.05083 -0.04901 2.60461 R12 2.06451 -0.00121 0.00000 -0.01114 -0.01114 2.05337 R13 2.05888 -0.00013 0.00000 0.00129 0.00129 2.06018 R14 2.69868 0.00130 0.00000 -0.00701 -0.00701 2.69168 R15 2.73015 0.02903 0.00000 0.09745 0.09745 2.82760 R16 2.04165 0.00010 0.00000 -0.00004 -0.00004 2.04161 R17 2.04327 0.00009 0.00000 0.00013 0.00013 2.04340 R18 2.04131 0.00007 0.00000 -0.00014 -0.00014 2.04117 R19 2.04072 -0.00010 0.00000 -0.00157 -0.00157 2.03915 A1 2.03766 0.00406 0.00000 0.02370 0.02085 2.05851 A2 2.13817 -0.00482 0.00000 -0.01955 -0.01818 2.11998 A3 2.09871 0.00084 0.00000 -0.00744 -0.00623 2.09248 A4 2.06778 -0.00234 0.00000 -0.06007 -0.06495 2.00284 A5 2.15563 -0.00135 0.00000 -0.04788 -0.04659 2.10904 A6 1.68809 -0.00238 0.00000 -0.03287 -0.02893 1.65916 A7 2.03131 0.00264 0.00000 0.08034 0.07662 2.10793 A8 1.65144 0.00973 0.00000 0.14152 0.14023 1.79167 A9 1.59439 -0.00256 0.00000 0.01024 0.00397 1.59836 A10 1.99857 0.00173 0.00000 -0.02281 -0.02995 1.96862 A11 2.10959 -0.00117 0.00000 0.02332 0.02684 2.13642 A12 2.16550 -0.00051 0.00000 -0.00281 0.00055 2.16605 A13 2.01590 -0.00465 0.00000 -0.01886 -0.02581 1.99010 A14 2.14858 0.00071 0.00000 -0.00234 0.00060 2.14919 A15 2.11870 0.00394 0.00000 0.02124 0.02415 2.14285 A16 2.10041 -0.00102 0.00000 0.00479 0.00242 2.10283 A17 2.03152 0.00057 0.00000 -0.00658 -0.00523 2.02629 A18 2.09072 0.00005 0.00000 0.00231 0.00338 2.09410 A19 2.09787 0.00091 0.00000 -0.01440 -0.01525 2.08262 A20 2.09231 -0.00124 0.00000 -0.00186 -0.00139 2.09093 A21 2.08606 0.00042 0.00000 0.01446 0.01472 2.10079 A22 2.09659 0.02041 0.00000 0.04671 0.04671 2.14330 A23 2.27042 0.00346 0.00000 0.00695 0.00695 2.27738 A24 2.15625 0.00006 0.00000 0.00110 0.00105 2.15731 A25 2.15351 -0.00011 0.00000 -0.00297 -0.00301 2.15049 A26 1.97321 0.00006 0.00000 0.00221 0.00217 1.97538 A27 2.15328 -0.00004 0.00000 -0.00177 -0.00178 2.15150 A28 2.15841 -0.00006 0.00000 -0.00049 -0.00050 2.15791 A29 1.97129 0.00011 0.00000 0.00239 0.00238 1.97367 D1 -0.57955 -0.00236 0.00000 -0.08129 -0.07873 -0.65828 D2 2.82559 0.00206 0.00000 0.03238 0.02992 2.85550 D3 1.14808 0.00705 0.00000 0.05132 0.05140 1.19948 D4 2.70284 -0.00314 0.00000 -0.05426 -0.05199 2.65085 D5 -0.17521 0.00129 0.00000 0.05942 0.05665 -0.11855 D6 -1.85272 0.00627 0.00000 0.07836 0.07814 -1.77457 D7 0.01238 0.00158 0.00000 -0.02749 -0.02799 -0.01561 D8 -3.00229 0.00075 0.00000 -0.01221 -0.01289 -3.01519 D9 3.01655 0.00185 0.00000 -0.05500 -0.05536 2.96118 D10 0.00187 0.00102 0.00000 -0.03971 -0.04027 -0.03840 D11 0.67220 0.00084 0.00000 0.20331 0.20169 0.87389 D12 -2.32736 0.00048 0.00000 0.22080 0.21987 -2.10750 D13 -2.71430 -0.00380 0.00000 0.08013 0.07467 -2.63963 D14 0.56932 -0.00417 0.00000 0.09762 0.09284 0.66217 D15 -1.07695 -0.00149 0.00000 0.17191 0.17548 -0.90146 D16 2.20668 -0.00186 0.00000 0.18940 0.19366 2.40034 D17 -1.10828 0.00091 0.00000 0.02072 0.02275 -1.08553 D18 0.97594 -0.00011 0.00000 -0.02016 -0.02310 0.95284 D19 3.01115 0.00294 0.00000 0.07113 0.07204 3.08319 D20 -0.20892 0.00075 0.00000 -0.22117 -0.22103 -0.42995 D21 2.93373 0.00057 0.00000 -0.27082 -0.27014 2.66359 D22 2.78545 0.00108 0.00000 -0.23696 -0.23719 2.54827 D23 -0.35508 0.00090 0.00000 -0.28660 -0.28631 -0.64139 D24 -0.11363 0.00048 0.00000 -0.03435 -0.03527 -0.14891 D25 3.05182 0.00018 0.00000 -0.05389 -0.05481 2.99701 D26 -3.09910 -0.00010 0.00000 -0.01376 -0.01284 -3.11194 D27 0.06636 -0.00041 0.00000 -0.03330 -0.03238 0.03398 D28 -0.32955 -0.00111 0.00000 0.11508 0.11518 -0.21437 D29 -3.10371 0.00003 0.00000 0.11317 0.11283 -2.99088 D30 2.81100 -0.00093 0.00000 0.16379 0.16408 2.97508 D31 0.03684 0.00021 0.00000 0.16187 0.16173 0.19857 D32 3.13223 0.00015 0.00000 0.02442 0.02486 -3.12610 D33 -0.03274 0.00024 0.00000 0.03143 0.03187 -0.00087 D34 -0.00824 -0.00004 0.00000 -0.02804 -0.02847 -0.03671 D35 3.10997 0.00005 0.00000 -0.02103 -0.02146 3.08851 D36 0.45291 0.00125 0.00000 0.01831 0.01739 0.47031 D37 -2.81514 0.00195 0.00000 0.00190 0.00102 -2.81412 D38 -3.06850 0.00016 0.00000 0.01847 0.01803 -3.05047 D39 -0.05337 0.00087 0.00000 0.00206 0.00166 -0.05171 D40 -1.87329 -0.00190 0.00000 -0.04040 -0.04040 -1.91369 Item Value Threshold Converged? Maximum Force 0.029032 0.000450 NO RMS Force 0.004973 0.000300 NO Maximum Displacement 0.618276 0.001800 NO RMS Displacement 0.177714 0.001200 NO Predicted change in Energy=-3.945880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302633 -2.017504 0.758092 2 6 0 -0.794149 -1.494965 -0.434401 3 6 0 -1.674041 -0.305613 -0.277559 4 6 0 -1.071720 0.748634 0.589238 5 6 0 -0.071494 0.238506 1.550166 6 6 0 0.056223 -1.115529 1.773736 7 1 0 -0.052358 -3.066985 0.854946 8 1 0 -0.837383 -2.107254 -1.338754 9 1 0 0.281560 0.947405 2.294151 10 1 0 0.553584 -1.481249 2.672297 11 8 0 1.702693 1.716562 -0.467677 12 8 0 0.826470 -0.737516 -0.962576 13 16 0 1.514049 0.334855 -0.177610 14 6 0 -2.939215 -0.288012 -0.710354 15 1 0 -3.374856 -1.069293 -1.316178 16 1 0 -3.629228 0.515057 -0.490772 17 6 0 -1.366242 2.052634 0.470645 18 1 0 -0.921045 2.819204 1.087794 19 1 0 -2.058717 2.445199 -0.257890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391644 0.000000 3 C 2.425675 1.487738 0.000000 4 C 2.876026 2.481656 1.491832 0.000000 5 C 2.402163 2.732336 2.490944 1.477858 0.000000 6 C 1.404944 2.396449 2.803138 2.479998 1.378298 7 H 1.083249 2.164236 3.396704 3.958364 3.377864 8 H 2.165820 1.092988 2.252119 3.453718 3.799347 9 H 3.389903 3.816715 3.465273 2.185773 1.086599 10 H 2.164453 3.386464 3.878927 3.457329 2.146498 11 O 4.412153 4.068075 3.940516 3.122711 3.066607 12 O 2.423621 1.865235 2.628372 2.867036 2.841273 13 S 3.116002 2.956681 3.253322 2.728639 2.347007 14 C 3.478367 2.476730 1.337269 2.500223 3.689309 15 H 3.826258 2.760213 2.134177 3.498558 4.564918 16 H 4.363457 3.475778 2.131130 2.786005 4.110886 17 C 4.216623 3.705652 2.493166 1.342097 2.476449 18 H 4.887216 4.576597 3.492231 2.135070 2.755999 19 H 4.902221 4.141881 2.777649 2.137785 3.476726 6 7 8 9 10 6 C 0.000000 7 H 2.159663 0.000000 8 H 3.386686 2.519854 0.000000 9 H 2.139463 4.277632 4.876574 0.000000 10 H 1.090198 2.486863 4.291294 2.472923 0.000000 11 O 3.969324 5.264205 4.672509 3.199830 4.626649 12 O 2.867678 3.082555 2.187716 3.707041 3.720202 13 S 2.834893 3.884883 3.583489 2.829107 3.513217 14 C 3.978459 4.301953 2.849952 4.574571 5.006574 15 H 4.617576 4.443371 2.741649 5.520047 5.613402 16 H 4.622699 5.237936 3.923007 4.820475 5.611252 17 C 3.709273 5.299479 4.567087 2.694802 4.584902 18 H 4.111897 5.954499 5.492279 2.530848 4.814466 19 H 4.612945 5.970599 4.835779 3.772691 5.552217 11 12 13 14 15 11 O 0.000000 12 O 2.652394 0.000000 13 S 1.424374 1.496301 0.000000 14 C 5.062067 3.800797 4.528062 0.000000 15 H 5.853414 4.229214 5.212424 1.080373 0.000000 16 H 5.465668 4.652395 5.155952 1.081320 1.804485 17 C 3.226726 3.827146 3.415711 3.057389 4.119915 18 H 3.243349 4.461848 3.701746 4.118391 5.188515 19 H 3.837073 4.353225 4.150260 2.906965 3.899212 16 17 18 19 16 H 0.000000 17 C 2.899926 0.000000 18 H 3.890401 1.080141 0.000000 19 H 2.499237 1.079071 1.801401 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784880 -1.895466 0.481958 2 6 0 -1.083618 -1.148214 -0.653404 3 6 0 -1.523991 0.246874 -0.382911 4 6 0 -0.605018 0.974343 0.540041 5 6 0 0.177231 0.091014 1.429919 6 6 0 -0.145120 -1.243707 1.549565 7 1 0 -0.892183 -2.973321 0.493877 8 1 0 -1.329668 -1.639039 -1.598482 9 1 0 0.746866 0.584368 2.212743 10 1 0 0.209144 -1.821856 2.403247 11 8 0 2.328219 1.063738 -0.527410 12 8 0 0.693197 -0.922190 -1.173930 13 16 0 1.698258 -0.199004 -0.333828 14 6 0 -2.715499 0.710960 -0.774345 15 1 0 -3.386221 0.165446 -1.422229 16 1 0 -3.102885 1.675246 -0.475450 17 6 0 -0.456145 2.308088 0.526472 18 1 0 0.218835 2.835728 1.184273 19 1 0 -0.985097 2.961754 -0.149784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4375035 1.0497471 0.8635439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0620531305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 0.027081 0.017411 0.000658 Ang= 3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144581274806E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005073169 -0.009544465 0.010753727 2 6 0.002376574 -0.000448226 -0.009809378 3 6 0.001314592 0.004287980 0.002280429 4 6 0.000126064 0.002757278 -0.004143404 5 6 0.000948549 0.015192523 -0.002177384 6 6 0.001052041 -0.010810858 0.002804492 7 1 0.000332697 -0.001080288 -0.000910306 8 1 -0.004691263 0.001689273 -0.000116574 9 1 0.001237143 0.002334733 0.000729846 10 1 -0.000208070 -0.000861460 0.000425317 11 8 -0.001313796 0.001012343 0.000662739 12 8 0.001394943 0.009506984 0.004875299 13 16 -0.009596438 -0.011371551 -0.003644409 14 6 0.002946399 0.000645869 -0.002988404 15 1 0.000056112 -0.000171200 0.000220114 16 1 0.000414169 0.000408834 -0.000335576 17 6 -0.001005812 -0.003330812 0.001262998 18 1 0.000058900 0.000134869 0.000028507 19 1 -0.000515973 -0.000351827 0.000081968 ------------------------------------------------------------------- Cartesian Forces: Max 0.015192523 RMS 0.004528792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020443346 RMS 0.004263516 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33994 -0.00107 0.00862 0.01115 0.01675 Eigenvalues --- 0.01785 0.01915 0.02059 0.02270 0.02483 Eigenvalues --- 0.03235 0.03628 0.03915 0.04354 0.04500 Eigenvalues --- 0.05218 0.06912 0.07212 0.08476 0.08580 Eigenvalues --- 0.09277 0.09881 0.10324 0.10585 0.10646 Eigenvalues --- 0.11904 0.12698 0.13161 0.13695 0.15207 Eigenvalues --- 0.20256 0.22258 0.22855 0.24321 0.25681 Eigenvalues --- 0.26621 0.26807 0.26944 0.27893 0.28115 Eigenvalues --- 0.28170 0.30194 0.31138 0.35567 0.38108 Eigenvalues --- 0.41305 0.45658 0.53774 0.71471 0.77133 Eigenvalues --- 0.78305 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 0.70981 0.41763 -0.27131 -0.15787 -0.14191 D28 D15 R1 D37 A9 1 0.13326 -0.12809 -0.12589 -0.12090 -0.11243 RFO step: Lambda0=8.818448634D-04 Lambda=-6.19662460D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16630825 RMS(Int)= 0.03330624 Iteration 2 RMS(Cart)= 0.06440440 RMS(Int)= 0.00256392 Iteration 3 RMS(Cart)= 0.00200873 RMS(Int)= 0.00229433 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00229433 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00229433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62983 0.01344 0.00000 -0.00311 -0.00272 2.62710 R2 2.65496 0.00421 0.00000 0.00625 0.00834 2.66330 R3 2.04704 0.00104 0.00000 0.00075 0.00075 2.04779 R4 2.81142 0.00077 0.00000 0.00056 -0.00116 2.81026 R5 2.06545 -0.00066 0.00000 -0.00117 -0.00117 2.06427 R6 3.52478 -0.00915 0.00000 0.07088 0.07088 3.59566 R7 2.81915 -0.00097 0.00000 -0.00143 -0.00350 2.81565 R8 2.52707 -0.00222 0.00000 0.00349 0.00349 2.53056 R9 2.79275 0.00161 0.00000 0.00175 0.00167 2.79442 R10 2.53620 -0.00325 0.00000 -0.00045 -0.00045 2.53574 R11 2.60461 0.01697 0.00000 0.00194 0.00357 2.60817 R12 2.05337 0.00242 0.00000 0.00440 0.00440 2.05777 R13 2.06018 0.00054 0.00000 0.00004 0.00004 2.06022 R14 2.69168 0.00067 0.00000 0.00130 0.00130 2.69297 R15 2.82760 -0.01400 0.00000 -0.02771 -0.02771 2.79988 R16 2.04161 -0.00002 0.00000 0.00036 0.00036 2.04197 R17 2.04340 -0.00003 0.00000 0.00005 0.00005 2.04345 R18 2.04117 0.00014 0.00000 -0.00020 -0.00020 2.04097 R19 2.03915 0.00015 0.00000 0.00049 0.00049 2.03964 A1 2.05851 -0.00426 0.00000 0.00403 0.00094 2.05945 A2 2.11998 0.00143 0.00000 -0.00242 -0.00099 2.11899 A3 2.09248 0.00276 0.00000 0.00124 0.00284 2.09531 A4 2.00284 0.00293 0.00000 0.06091 0.05511 2.05794 A5 2.10904 0.00151 0.00000 0.00123 0.00331 2.11236 A6 1.65916 0.00114 0.00000 0.00958 0.01267 1.67183 A7 2.10793 -0.00355 0.00000 -0.04084 -0.03903 2.06890 A8 1.79167 -0.00973 0.00000 -0.09880 -0.09894 1.69273 A9 1.59836 0.00602 0.00000 0.02958 0.02726 1.62562 A10 1.96862 0.00231 0.00000 0.04300 0.03132 1.99994 A11 2.13642 -0.00217 0.00000 -0.02202 -0.01791 2.11852 A12 2.16605 0.00008 0.00000 -0.00833 -0.00411 2.16195 A13 1.99010 0.00195 0.00000 0.02825 0.01885 2.00895 A14 2.14919 -0.00225 0.00000 -0.00205 0.00205 2.15123 A15 2.14285 0.00031 0.00000 -0.02396 -0.01986 2.12300 A16 2.10283 -0.00131 0.00000 -0.00399 -0.00801 2.09482 A17 2.02629 0.00016 0.00000 -0.00153 0.00065 2.02694 A18 2.09410 0.00132 0.00000 0.00411 0.00604 2.10015 A19 2.08262 0.00037 0.00000 0.00722 0.00531 2.08793 A20 2.09093 -0.00076 0.00000 -0.00617 -0.00514 2.08579 A21 2.10079 0.00033 0.00000 0.00027 0.00118 2.10196 A22 2.14330 -0.02044 0.00000 -0.03347 -0.03347 2.10983 A23 2.27738 0.00012 0.00000 0.00136 0.00136 2.27874 A24 2.15731 0.00003 0.00000 -0.00162 -0.00162 2.15568 A25 2.15049 -0.00033 0.00000 0.00308 0.00308 2.15357 A26 1.97538 0.00031 0.00000 -0.00146 -0.00146 1.97392 A27 2.15150 0.00033 0.00000 -0.00007 -0.00007 2.15143 A28 2.15791 -0.00055 0.00000 0.00138 0.00138 2.15929 A29 1.97367 0.00023 0.00000 -0.00131 -0.00131 1.97237 D1 -0.65828 0.00286 0.00000 0.06538 0.06763 -0.59065 D2 2.85550 0.00113 0.00000 0.01373 0.01428 2.86978 D3 1.19948 -0.00683 0.00000 -0.02696 -0.02608 1.17340 D4 2.65085 0.00312 0.00000 0.04586 0.04722 2.69807 D5 -0.11855 0.00139 0.00000 -0.00580 -0.00613 -0.12468 D6 -1.77457 -0.00657 0.00000 -0.04648 -0.04650 -1.82107 D7 -0.01561 -0.00144 0.00000 0.03570 0.03555 0.01995 D8 -3.01519 -0.00102 0.00000 0.02512 0.02427 -2.99092 D9 2.96118 -0.00181 0.00000 0.05453 0.05530 3.01648 D10 -0.03840 -0.00139 0.00000 0.04395 0.04402 0.00562 D11 0.87389 -0.00094 0.00000 -0.22615 -0.22703 0.64686 D12 -2.10750 -0.00243 0.00000 -0.30906 -0.31017 -2.41766 D13 -2.63963 0.00197 0.00000 -0.16476 -0.16584 -2.80548 D14 0.66217 0.00048 0.00000 -0.24767 -0.24898 0.41319 D15 -0.90146 0.00184 0.00000 -0.20582 -0.20337 -1.10483 D16 2.40034 0.00035 0.00000 -0.28873 -0.28650 2.11383 D17 -1.08553 0.00092 0.00000 -0.02069 -0.01804 -1.10357 D18 0.95284 0.00226 0.00000 0.02490 0.02240 0.97524 D19 3.08319 -0.00142 0.00000 -0.02631 -0.02645 3.05674 D20 -0.42995 0.00143 0.00000 0.27040 0.27049 -0.15946 D21 2.66359 0.00143 0.00000 0.32104 0.32156 2.98514 D22 2.54827 0.00271 0.00000 0.35360 0.35462 2.90288 D23 -0.64139 0.00272 0.00000 0.40425 0.40568 -0.23570 D24 -0.14891 0.00113 0.00000 0.07519 0.07382 -0.07509 D25 2.99701 0.00142 0.00000 0.07532 0.07395 3.07096 D26 -3.11194 -0.00070 0.00000 -0.02169 -0.02032 -3.13225 D27 0.03398 -0.00041 0.00000 -0.02156 -0.02018 0.01380 D28 -0.21437 -0.00032 0.00000 -0.17270 -0.17222 -0.38659 D29 -2.99088 -0.00111 0.00000 -0.16949 -0.16976 3.12254 D30 2.97508 -0.00024 0.00000 -0.22381 -0.22304 2.75205 D31 0.19857 -0.00104 0.00000 -0.22061 -0.22058 -0.02201 D32 -3.12610 0.00001 0.00000 -0.01695 -0.01640 3.14069 D33 -0.00087 0.00038 0.00000 -0.01642 -0.01588 -0.01675 D34 -0.03671 0.00006 0.00000 0.03955 0.03900 0.00229 D35 3.08851 0.00043 0.00000 0.04007 0.03953 3.12804 D36 0.47031 -0.00056 0.00000 0.01260 0.01104 0.48135 D37 -2.81412 -0.00107 0.00000 0.02271 0.02191 -2.79221 D38 -3.05047 -0.00001 0.00000 0.00802 0.00719 -3.04328 D39 -0.05171 -0.00052 0.00000 0.01813 0.01806 -0.03365 D40 -1.91369 0.00339 0.00000 0.03787 0.03787 -1.87582 Item Value Threshold Converged? Maximum Force 0.020443 0.000450 NO RMS Force 0.004264 0.000300 NO Maximum Displacement 0.746892 0.001800 NO RMS Displacement 0.223624 0.001200 NO Predicted change in Energy=-5.394581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302118 -2.033029 0.874264 2 6 0 -0.862380 -1.572960 -0.311952 3 6 0 -1.631540 -0.300846 -0.271130 4 6 0 -1.072485 0.732532 0.645182 5 6 0 0.023327 0.266750 1.522067 6 6 0 0.159759 -1.077856 1.801950 7 1 0 -0.095818 -3.085313 1.030557 8 1 0 -1.004190 -2.241457 -1.164165 9 1 0 0.456853 1.013310 2.185740 10 1 0 0.728861 -1.405844 2.672080 11 8 0 1.558268 1.645347 -0.688296 12 8 0 0.749063 -0.846575 -1.016252 13 16 0 1.442415 0.270236 -0.332702 14 6 0 -2.781377 -0.159325 -0.942752 15 1 0 -3.185699 -0.916158 -1.599521 16 1 0 -3.398533 0.726795 -0.886010 17 6 0 -1.519634 1.996952 0.688592 18 1 0 -1.115077 2.745942 1.353289 19 1 0 -2.308195 2.375633 0.056355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390203 0.000000 3 C 2.465715 1.487127 0.000000 4 C 2.879978 2.505103 1.489980 0.000000 5 C 2.411337 2.744565 2.505255 1.478744 0.000000 6 C 1.409357 2.399683 2.847833 2.476700 1.380186 7 H 1.083646 2.162674 3.435998 3.959587 3.390001 8 H 2.165997 1.092367 2.226444 3.481812 3.816116 9 H 3.402380 3.829835 3.482040 2.188842 1.088926 10 H 2.165277 3.385916 3.931285 3.453378 2.148925 11 O 4.408297 4.044585 3.759863 3.087436 3.023620 12 O 2.467125 1.902742 2.553488 2.927795 2.865179 13 S 3.131325 2.951251 3.127160 2.737645 2.335379 14 C 3.599867 2.465527 1.339115 2.497449 3.758089 15 H 3.960057 2.736244 2.135098 3.496076 4.630489 16 H 4.505882 3.471381 2.134569 2.784794 4.209465 17 C 4.213973 3.765281 2.492682 1.341858 2.463535 18 H 4.871235 4.635709 3.491187 2.134724 2.733284 19 H 4.912191 4.221068 2.780044 2.138569 3.468673 6 7 8 9 10 6 C 0.000000 7 H 2.165699 0.000000 8 H 3.392136 2.520721 0.000000 9 H 2.146750 4.294020 4.893876 0.000000 10 H 1.090221 2.489039 4.291678 2.482503 0.000000 11 O 3.946262 5.298075 4.679732 3.142080 4.614088 12 O 2.888431 3.148841 2.245323 3.714473 3.730547 13 S 2.831837 3.935015 3.603583 2.804646 3.513847 14 C 4.126423 4.434815 2.746396 4.652813 5.190626 15 H 4.773703 4.601076 2.589388 5.596359 5.814650 16 H 4.810751 5.395675 3.823711 4.937787 5.851798 17 C 3.676189 5.289008 4.654300 2.667490 4.535303 18 H 4.055605 5.928455 5.587846 2.483133 4.730396 19 H 4.589606 5.972069 4.950517 3.746424 5.510472 11 12 13 14 15 11 O 0.000000 12 O 2.640462 0.000000 13 S 1.425061 1.481635 0.000000 14 C 4.706815 3.597461 4.289185 0.000000 15 H 5.467803 3.978367 4.942854 1.080565 0.000000 16 H 5.045067 4.437906 4.893810 1.081345 1.803799 17 C 3.390122 4.017353 3.577474 2.983758 4.061705 18 H 3.539230 4.689980 3.938585 4.060657 5.139800 19 H 4.004667 4.569457 4.318696 2.765524 3.787853 16 17 18 19 16 H 0.000000 17 C 2.760966 0.000000 18 H 3.782272 1.080034 0.000000 19 H 2.189876 1.079330 1.800749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557426 -1.992042 0.577121 2 6 0 -0.986684 -1.309576 -0.555417 3 6 0 -1.463908 0.088727 -0.386436 4 6 0 -0.709503 0.883551 0.623103 5 6 0 0.246230 0.109583 1.444219 6 6 0 0.085055 -1.253289 1.590901 7 1 0 -0.585407 -3.074087 0.628911 8 1 0 -1.256019 -1.846265 -1.467936 9 1 0 0.820159 0.677231 2.175068 10 1 0 0.556368 -1.778866 2.421693 11 8 0 2.076698 1.330278 -0.629804 12 8 0 0.754295 -0.884287 -1.194595 13 16 0 1.661447 -0.014994 -0.409327 14 6 0 -2.545530 0.539539 -1.034581 15 1 0 -3.093269 -0.045070 -1.759725 16 1 0 -2.957848 1.528421 -0.888244 17 6 0 -0.874035 2.204518 0.792098 18 1 0 -0.327882 2.780690 1.524366 19 1 0 -1.552393 2.803855 0.204240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3413194 1.0773466 0.9033070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0566961038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998358 -0.004196 -0.002380 -0.057070 Ang= -6.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103546787218E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001876706 -0.003610154 0.005696552 2 6 0.000569365 0.000448358 -0.005117513 3 6 0.000520865 0.002193664 0.001774949 4 6 -0.000158585 0.000436505 -0.001768893 5 6 -0.000124367 0.008091274 -0.001912601 6 6 0.000149708 -0.006704520 0.001776724 7 1 0.000855884 -0.000570312 -0.000990524 8 1 -0.002373897 0.000509161 0.000326445 9 1 0.000559563 0.001057223 0.000382312 10 1 -0.000010001 -0.000597815 0.000310819 11 8 -0.000549018 0.000657787 0.000238913 12 8 0.001390396 0.005346167 0.002781682 13 16 -0.004192763 -0.005863350 -0.002121646 14 6 0.001404258 -0.000423056 -0.001402331 15 1 -0.000001721 -0.000054270 0.000066838 16 1 0.000039637 0.000030262 -0.000040345 17 6 0.000208637 -0.000931959 -0.000068788 18 1 0.000008330 0.000058583 0.000017330 19 1 -0.000172998 -0.000073549 0.000050077 ------------------------------------------------------------------- Cartesian Forces: Max 0.008091274 RMS 0.002351679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009138658 RMS 0.001849748 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33725 0.00349 0.00587 0.01075 0.01647 Eigenvalues --- 0.01788 0.01909 0.02033 0.02228 0.02491 Eigenvalues --- 0.03234 0.03619 0.03862 0.04355 0.04494 Eigenvalues --- 0.05199 0.07010 0.07217 0.08476 0.08580 Eigenvalues --- 0.09291 0.09947 0.10359 0.10586 0.10647 Eigenvalues --- 0.11894 0.12849 0.13172 0.14061 0.15254 Eigenvalues --- 0.20343 0.22458 0.22980 0.24456 0.25704 Eigenvalues --- 0.26724 0.26815 0.26953 0.27902 0.28124 Eigenvalues --- 0.28246 0.30549 0.31226 0.35812 0.38662 Eigenvalues --- 0.42262 0.45766 0.53894 0.71842 0.77162 Eigenvalues --- 0.78313 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.71029 -0.41636 0.27245 0.15711 0.14140 D28 R1 D15 D37 A9 1 -0.13881 0.12563 0.12407 0.12120 0.11714 RFO step: Lambda0=1.036662267D-04 Lambda=-1.64694002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05915313 RMS(Int)= 0.00119162 Iteration 2 RMS(Cart)= 0.00195201 RMS(Int)= 0.00018805 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00018805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62710 0.00597 0.00000 0.00951 0.00950 2.63660 R2 2.66330 0.00111 0.00000 -0.00160 -0.00158 2.66171 R3 2.04779 0.00057 0.00000 0.00260 0.00260 2.05040 R4 2.81026 0.00001 0.00000 0.00014 0.00004 2.81031 R5 2.06427 -0.00026 0.00000 -0.00043 -0.00043 2.06384 R6 3.59566 -0.00312 0.00000 0.01823 0.01823 3.61389 R7 2.81565 -0.00079 0.00000 -0.00665 -0.00666 2.80899 R8 2.53056 -0.00060 0.00000 0.00125 0.00125 2.53181 R9 2.79442 0.00065 0.00000 -0.00058 -0.00050 2.79392 R10 2.53574 -0.00091 0.00000 0.00001 0.00001 2.53576 R11 2.60817 0.00914 0.00000 0.02624 0.02626 2.63443 R12 2.05777 0.00118 0.00000 0.00304 0.00304 2.06081 R13 2.06022 0.00042 0.00000 -0.00021 -0.00021 2.06001 R14 2.69297 0.00053 0.00000 0.00337 0.00337 2.69635 R15 2.79988 -0.00701 0.00000 -0.02645 -0.02645 2.77343 R16 2.04197 0.00000 0.00000 0.00004 0.00004 2.04201 R17 2.04345 0.00000 0.00000 0.00017 0.00017 2.04361 R18 2.04097 0.00005 0.00000 0.00026 0.00026 2.04123 R19 2.03964 0.00007 0.00000 0.00043 0.00043 2.04007 A1 2.05945 -0.00167 0.00000 0.00191 0.00149 2.06094 A2 2.11899 0.00025 0.00000 -0.00954 -0.00959 2.10940 A3 2.09531 0.00138 0.00000 0.00312 0.00306 2.09837 A4 2.05794 0.00131 0.00000 0.02038 0.01994 2.07788 A5 2.11236 0.00034 0.00000 -0.01389 -0.01391 2.09845 A6 1.67183 0.00124 0.00000 -0.00280 -0.00236 1.66948 A7 2.06890 -0.00145 0.00000 -0.00996 -0.00954 2.05937 A8 1.69273 -0.00428 0.00000 -0.03892 -0.03876 1.65397 A9 1.62562 0.00229 0.00000 0.05097 0.05097 1.67659 A10 1.99994 0.00118 0.00000 0.00774 0.00691 2.00686 A11 2.11852 -0.00197 0.00000 -0.01689 -0.01715 2.10137 A12 2.16195 0.00084 0.00000 0.01298 0.01275 2.17470 A13 2.00895 0.00049 0.00000 0.00384 0.00357 2.01252 A14 2.15123 -0.00055 0.00000 -0.00049 -0.00044 2.15080 A15 2.12300 0.00006 0.00000 -0.00330 -0.00325 2.11975 A16 2.09482 -0.00039 0.00000 -0.00115 -0.00122 2.09360 A17 2.02694 0.00001 0.00000 0.00324 0.00326 2.03020 A18 2.10015 0.00052 0.00000 -0.00324 -0.00318 2.09697 A19 2.08793 -0.00037 0.00000 -0.00325 -0.00346 2.08447 A20 2.08579 -0.00026 0.00000 0.00156 0.00166 2.08745 A21 2.10196 0.00057 0.00000 0.00146 0.00156 2.10352 A22 2.10983 -0.00677 0.00000 -0.00952 -0.00952 2.10031 A23 2.27874 0.00001 0.00000 0.00209 0.00209 2.28083 A24 2.15568 -0.00005 0.00000 -0.00007 -0.00008 2.15560 A25 2.15357 0.00001 0.00000 0.00111 0.00110 2.15467 A26 1.97392 0.00004 0.00000 -0.00101 -0.00102 1.97290 A27 2.15143 0.00008 0.00000 0.00018 0.00017 2.15160 A28 2.15929 -0.00010 0.00000 0.00012 0.00012 2.15941 A29 1.97237 0.00002 0.00000 -0.00022 -0.00023 1.97214 D1 -0.59065 0.00129 0.00000 0.05441 0.05462 -0.53603 D2 2.86978 0.00087 0.00000 0.06825 0.06836 2.93814 D3 1.17340 -0.00266 0.00000 0.01229 0.01244 1.18584 D4 2.69807 0.00150 0.00000 0.08905 0.08907 2.78714 D5 -0.12468 0.00108 0.00000 0.10289 0.10281 -0.02187 D6 -1.82107 -0.00246 0.00000 0.04692 0.04690 -1.77417 D7 0.01995 -0.00094 0.00000 -0.02799 -0.02794 -0.00800 D8 -2.99092 -0.00050 0.00000 -0.02603 -0.02599 -3.01691 D9 3.01648 -0.00123 0.00000 -0.06325 -0.06328 2.95320 D10 0.00562 -0.00080 0.00000 -0.06129 -0.06133 -0.05570 D11 0.64686 -0.00003 0.00000 -0.06512 -0.06533 0.58153 D12 -2.41766 -0.00080 0.00000 -0.11892 -0.11873 -2.53639 D13 -2.80548 0.00070 0.00000 -0.07952 -0.07974 -2.88521 D14 0.41319 -0.00007 0.00000 -0.13332 -0.13313 0.28005 D15 -1.10483 0.00065 0.00000 -0.04457 -0.04452 -1.14936 D16 2.11383 -0.00012 0.00000 -0.09837 -0.09792 2.01591 D17 -1.10357 0.00008 0.00000 -0.00343 -0.00324 -1.10682 D18 0.97524 0.00088 0.00000 0.00972 0.00997 0.98522 D19 3.05674 -0.00077 0.00000 0.00321 0.00277 3.05951 D20 -0.15946 0.00020 0.00000 0.05235 0.05225 -0.10721 D21 2.98514 0.00009 0.00000 0.03305 0.03287 3.01801 D22 2.90288 0.00085 0.00000 0.10617 0.10669 3.00957 D23 -0.23570 0.00075 0.00000 0.08687 0.08731 -0.14840 D24 -0.07509 0.00049 0.00000 0.03402 0.03394 -0.04115 D25 3.07096 0.00048 0.00000 0.02518 0.02510 3.09606 D26 -3.13225 -0.00036 0.00000 -0.02450 -0.02441 3.12652 D27 0.01380 -0.00037 0.00000 -0.03334 -0.03326 -0.01946 D28 -0.38659 0.00020 0.00000 -0.02657 -0.02644 -0.41303 D29 3.12254 -0.00031 0.00000 -0.02257 -0.02254 3.10000 D30 2.75205 0.00031 0.00000 -0.00761 -0.00743 2.74461 D31 -0.02201 -0.00021 0.00000 -0.00361 -0.00353 -0.02554 D32 3.14069 0.00007 0.00000 0.01818 0.01818 -3.12432 D33 -0.01675 0.00020 0.00000 0.02469 0.02470 0.00794 D34 0.00229 -0.00005 0.00000 -0.00236 -0.00237 -0.00008 D35 3.12804 0.00009 0.00000 0.00415 0.00415 3.13218 D36 0.48135 -0.00018 0.00000 0.01194 0.01189 0.49323 D37 -2.79221 -0.00069 0.00000 0.00997 0.00992 -2.78229 D38 -3.04328 0.00024 0.00000 0.00917 0.00921 -3.03407 D39 -0.03365 -0.00027 0.00000 0.00720 0.00724 -0.02640 D40 -1.87582 0.00146 0.00000 0.01717 0.01717 -1.85865 Item Value Threshold Converged? Maximum Force 0.009139 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.199578 0.001800 NO RMS Displacement 0.059153 0.001200 NO Predicted change in Energy=-8.770086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289437 -2.044131 0.899882 2 6 0 -0.894038 -1.589307 -0.272407 3 6 0 -1.633030 -0.298953 -0.250199 4 6 0 -1.076361 0.727617 0.669486 5 6 0 0.037686 0.270302 1.527193 6 6 0 0.180600 -1.085480 1.818565 7 1 0 -0.033398 -3.091182 1.023991 8 1 0 -1.098675 -2.283213 -1.090565 9 1 0 0.485246 1.020855 2.179593 10 1 0 0.759570 -1.407708 2.684187 11 8 0 1.459468 1.649825 -0.711166 12 8 0 0.697694 -0.847787 -1.029881 13 16 0 1.384396 0.267135 -0.367045 14 6 0 -2.730620 -0.133276 -1.000434 15 1 0 -3.112385 -0.887339 -1.673717 16 1 0 -3.328302 0.767944 -0.991622 17 6 0 -1.525609 1.991049 0.719705 18 1 0 -1.111360 2.741715 1.376719 19 1 0 -2.329946 2.366067 0.105009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395230 0.000000 3 C 2.484668 1.487151 0.000000 4 C 2.890488 2.507696 1.486454 0.000000 5 C 2.420151 2.750420 2.504888 1.478478 0.000000 6 C 1.408519 2.404340 2.861409 2.487500 1.394083 7 H 1.085023 2.162631 3.461058 3.974503 3.399683 8 H 2.161922 1.092139 2.220145 3.487604 3.829415 9 H 3.410562 3.837665 3.483228 2.192038 1.090535 10 H 2.165454 3.392468 3.945186 3.462553 2.162283 11 O 4.393115 4.027837 3.684260 3.031022 2.989113 12 O 2.475813 1.912388 2.518214 2.918393 2.867815 13 S 3.122302 2.940509 3.072290 2.709569 2.324172 14 C 3.636199 2.454197 1.339778 2.503266 3.770317 15 H 3.991318 2.716155 2.135672 3.499154 4.637769 16 H 4.551951 3.464036 2.135866 2.798597 4.233432 17 C 4.224129 3.768569 2.489249 1.341866 2.461076 18 H 4.879268 4.639460 3.487787 2.134945 2.729621 19 H 4.923957 4.224838 2.777444 2.138838 3.467062 6 7 8 9 10 6 C 0.000000 7 H 2.167945 0.000000 8 H 3.396196 2.501794 0.000000 9 H 2.158656 4.302703 4.911172 0.000000 10 H 1.090110 2.493819 4.297481 2.495553 0.000000 11 O 3.939154 5.264653 4.707104 3.114675 4.622422 12 O 2.904742 3.128211 2.300233 3.719903 3.756546 13 S 2.838235 3.901719 3.632272 2.803913 3.536314 14 C 4.162769 4.485812 2.700666 4.667589 5.232784 15 H 4.804066 4.649163 2.518643 5.606439 5.852705 16 H 4.862584 5.460031 3.780289 4.966258 5.912337 17 C 3.685603 5.305502 4.661402 2.667600 4.542332 18 H 4.063472 5.942146 5.597996 2.480951 4.735774 19 H 4.599162 5.991680 4.955929 3.746839 5.517123 11 12 13 14 15 11 O 0.000000 12 O 2.630579 0.000000 13 S 1.426845 1.467638 0.000000 14 C 4.562890 3.502104 4.182686 0.000000 15 H 5.316535 3.864298 4.822991 1.080586 0.000000 16 H 4.876383 4.338283 4.780212 1.081434 1.803284 17 C 3.327838 4.007882 3.552609 2.987254 4.065888 18 H 3.487211 4.684968 3.923398 4.066747 5.145804 19 H 3.941929 4.558886 4.292399 2.762111 3.789555 16 17 18 19 16 H 0.000000 17 C 2.770258 0.000000 18 H 3.797321 1.080171 0.000000 19 H 2.180209 1.079559 1.800919 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530964 -2.024708 0.556110 2 6 0 -1.011116 -1.309108 -0.541178 3 6 0 -1.449256 0.099041 -0.349433 4 6 0 -0.688802 0.858930 0.677127 5 6 0 0.290495 0.067880 1.452444 6 6 0 0.130082 -1.311503 1.575071 7 1 0 -0.511877 -3.109532 0.547955 8 1 0 -1.356020 -1.836316 -1.433287 9 1 0 0.886228 0.617023 2.182382 10 1 0 0.616914 -1.855709 2.384500 11 8 0 1.999169 1.365587 -0.628706 12 8 0 0.710864 -0.846931 -1.232844 13 16 0 1.619737 0.001393 -0.452935 14 6 0 -2.477376 0.591035 -1.053647 15 1 0 -3.009511 0.026651 -1.805956 16 1 0 -2.862888 1.593179 -0.924863 17 6 0 -0.850406 2.174226 0.888044 18 1 0 -0.287186 2.730202 1.623192 19 1 0 -1.547659 2.788213 0.338220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3155973 1.1026225 0.9252218 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6490768492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.013310 -0.008420 -0.000525 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.981537339902E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000923509 0.000256955 -0.000225015 2 6 0.001361400 -0.001912254 0.001690136 3 6 0.000027267 -0.000774964 -0.000617726 4 6 0.000335236 0.000764210 -0.000715145 5 6 0.000569909 -0.005537750 0.001581200 6 6 -0.000533786 0.005621997 -0.002017045 7 1 -0.001120342 -0.000042167 0.000375994 8 1 -0.000008254 0.001383341 -0.000776468 9 1 -0.000100850 -0.000165458 -0.000214402 10 1 -0.000028363 0.000293880 -0.000227137 11 8 0.000273989 -0.000101825 0.000101930 12 8 -0.002696290 -0.003458126 -0.001404064 13 16 0.001663868 0.003366706 0.001590486 14 6 -0.000078370 0.000675876 0.000411891 15 1 -0.000026613 -0.000032293 0.000051737 16 1 0.000229275 0.000145246 -0.000165366 17 6 -0.000832459 -0.000452001 0.000585939 18 1 0.000000816 0.000021127 0.000016385 19 1 0.000040055 -0.000052499 -0.000043331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621997 RMS 0.001481052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005442555 RMS 0.000838567 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33539 0.00168 0.00755 0.01146 0.01651 Eigenvalues --- 0.01804 0.01906 0.02044 0.02232 0.02610 Eigenvalues --- 0.03240 0.03620 0.03934 0.04352 0.04500 Eigenvalues --- 0.05187 0.07046 0.07237 0.08476 0.08579 Eigenvalues --- 0.09317 0.09951 0.10312 0.10586 0.10647 Eigenvalues --- 0.11931 0.12862 0.13143 0.14138 0.15274 Eigenvalues --- 0.20415 0.22445 0.23135 0.24500 0.25718 Eigenvalues --- 0.26728 0.26816 0.26954 0.27906 0.28127 Eigenvalues --- 0.28272 0.30632 0.31310 0.35871 0.38787 Eigenvalues --- 0.43067 0.45991 0.54209 0.71902 0.77166 Eigenvalues --- 0.78316 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D28 1 -0.70712 -0.41715 0.27377 0.15286 -0.14599 D36 R1 D37 D30 D15 1 0.14101 0.12464 0.12079 -0.11808 0.11778 RFO step: Lambda0=8.953874654D-07 Lambda=-5.77402618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07389959 RMS(Int)= 0.00117560 Iteration 2 RMS(Cart)= 0.00203166 RMS(Int)= 0.00020120 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00020120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63660 -0.00083 0.00000 -0.00681 -0.00680 2.62980 R2 2.66171 0.00004 0.00000 0.00763 0.00779 2.66950 R3 2.05040 -0.00018 0.00000 -0.00157 -0.00157 2.04882 R4 2.81031 0.00000 0.00000 0.00084 0.00070 2.81101 R5 2.06384 -0.00030 0.00000 -0.00082 -0.00082 2.06303 R6 3.61389 -0.00082 0.00000 0.01900 0.01900 3.63289 R7 2.80899 -0.00058 0.00000 0.00167 0.00151 2.81050 R8 2.53181 -0.00017 0.00000 0.00033 0.00033 2.53214 R9 2.79392 -0.00002 0.00000 0.00095 0.00096 2.79487 R10 2.53576 -0.00017 0.00000 -0.00067 -0.00067 2.53509 R11 2.63443 -0.00544 0.00000 -0.02229 -0.02215 2.61229 R12 2.06081 -0.00028 0.00000 0.00007 0.00007 2.06088 R13 2.06001 -0.00028 0.00000 0.00081 0.00081 2.06082 R14 2.69635 -0.00011 0.00000 -0.00247 -0.00247 2.69387 R15 2.77343 0.00415 0.00000 0.00345 0.00345 2.77688 R16 2.04201 0.00000 0.00000 0.00003 0.00003 2.04204 R17 2.04361 -0.00001 0.00000 0.00007 0.00007 2.04369 R18 2.04123 0.00002 0.00000 -0.00022 -0.00022 2.04101 R19 2.04007 -0.00002 0.00000 0.00012 0.00012 2.04019 A1 2.06094 -0.00061 0.00000 -0.00378 -0.00413 2.05681 A2 2.10940 0.00015 0.00000 0.00641 0.00651 2.11591 A3 2.09837 0.00049 0.00000 0.00009 0.00021 2.09858 A4 2.07788 -0.00038 0.00000 0.01079 0.01032 2.08820 A5 2.09845 0.00130 0.00000 0.01538 0.01556 2.11401 A6 1.66948 -0.00018 0.00000 0.00933 0.00946 1.67894 A7 2.05937 -0.00084 0.00000 -0.01905 -0.01905 2.04031 A8 1.65397 0.00025 0.00000 -0.02457 -0.02471 1.62926 A9 1.67659 -0.00031 0.00000 -0.00704 -0.00737 1.66922 A10 2.00686 -0.00012 0.00000 0.00251 0.00157 2.00843 A11 2.10137 0.00119 0.00000 0.00841 0.00880 2.11017 A12 2.17470 -0.00106 0.00000 -0.01051 -0.01012 2.16458 A13 2.01252 -0.00032 0.00000 0.00164 0.00075 2.01327 A14 2.15080 -0.00021 0.00000 0.00139 0.00160 2.15240 A15 2.11975 0.00053 0.00000 -0.00256 -0.00235 2.11740 A16 2.09360 0.00031 0.00000 -0.00227 -0.00268 2.09093 A17 2.03020 -0.00016 0.00000 -0.00296 -0.00277 2.02743 A18 2.09697 -0.00019 0.00000 0.00826 0.00843 2.10540 A19 2.08447 0.00116 0.00000 0.00758 0.00737 2.09184 A20 2.08745 -0.00037 0.00000 -0.00656 -0.00651 2.08094 A21 2.10352 -0.00076 0.00000 0.00066 0.00072 2.10424 A22 2.10031 0.00050 0.00000 -0.00812 -0.00812 2.09219 A23 2.28083 0.00060 0.00000 0.00250 0.00250 2.28333 A24 2.15560 0.00004 0.00000 -0.00020 -0.00020 2.15540 A25 2.15467 -0.00011 0.00000 -0.00053 -0.00053 2.15414 A26 1.97290 0.00007 0.00000 0.00075 0.00074 1.97365 A27 2.15160 0.00005 0.00000 0.00047 0.00047 2.15207 A28 2.15941 -0.00009 0.00000 -0.00054 -0.00054 2.15887 A29 1.97214 0.00004 0.00000 0.00006 0.00006 1.97220 D1 -0.53603 -0.00016 0.00000 0.00616 0.00643 -0.52960 D2 2.93814 -0.00025 0.00000 -0.01433 -0.01435 2.92379 D3 1.18584 -0.00004 0.00000 -0.01494 -0.01486 1.17097 D4 2.78714 -0.00039 0.00000 -0.01072 -0.01052 2.77662 D5 -0.02187 -0.00047 0.00000 -0.03121 -0.03130 -0.05317 D6 -1.77417 -0.00027 0.00000 -0.03182 -0.03182 -1.80599 D7 -0.00800 0.00037 0.00000 0.03134 0.03140 0.02341 D8 -3.01691 0.00012 0.00000 0.01704 0.01705 -2.99986 D9 2.95320 0.00056 0.00000 0.04879 0.04887 3.00207 D10 -0.05570 0.00031 0.00000 0.03449 0.03451 -0.02119 D11 0.58153 -0.00036 0.00000 -0.06643 -0.06640 0.51513 D12 -2.53639 -0.00023 0.00000 -0.08474 -0.08483 -2.62122 D13 -2.88521 0.00013 0.00000 -0.04000 -0.04016 -2.92537 D14 0.28005 0.00026 0.00000 -0.05831 -0.05859 0.22146 D15 -1.14936 -0.00024 0.00000 -0.06495 -0.06469 -1.21404 D16 2.01591 -0.00010 0.00000 -0.08326 -0.08312 1.93279 D17 -1.10682 0.00053 0.00000 -0.00070 -0.00047 -1.10729 D18 0.98522 0.00015 0.00000 0.00771 0.00738 0.99259 D19 3.05951 -0.00071 0.00000 -0.01686 -0.01676 3.04275 D20 -0.10721 0.00023 0.00000 0.08300 0.08300 -0.02421 D21 3.01801 0.00056 0.00000 0.11546 0.11552 3.13353 D22 3.00957 0.00012 0.00000 0.10250 0.10238 3.11195 D23 -0.14840 0.00045 0.00000 0.13496 0.13490 -0.01349 D24 -0.04115 -0.00001 0.00000 0.02190 0.02188 -0.01927 D25 3.09606 0.00019 0.00000 0.02606 0.02603 3.12209 D26 3.12652 0.00012 0.00000 0.00151 0.00154 3.12805 D27 -0.01946 0.00033 0.00000 0.00567 0.00569 -0.01377 D28 -0.41303 -0.00019 0.00000 -0.04786 -0.04789 -0.46093 D29 3.10000 0.00000 0.00000 -0.05831 -0.05832 3.04168 D30 2.74461 -0.00050 0.00000 -0.07973 -0.07974 2.66487 D31 -0.02554 -0.00032 0.00000 -0.09018 -0.09017 -0.11571 D32 -3.12432 -0.00017 0.00000 -0.01209 -0.01209 -3.13640 D33 0.00794 -0.00021 0.00000 -0.01285 -0.01285 -0.00491 D34 -0.00008 0.00017 0.00000 0.02235 0.02235 0.02227 D35 3.13218 0.00013 0.00000 0.02159 0.02158 -3.12942 D36 0.49323 -0.00005 0.00000 -0.01194 -0.01206 0.48118 D37 -2.78229 0.00024 0.00000 0.00195 0.00195 -2.78035 D38 -3.03407 -0.00023 0.00000 -0.00359 -0.00368 -3.03775 D39 -0.02640 0.00006 0.00000 0.01029 0.01032 -0.01608 D40 -1.85865 -0.00038 0.00000 0.00254 0.00254 -1.85611 Item Value Threshold Converged? Maximum Force 0.005443 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.205462 0.001800 NO RMS Displacement 0.073947 0.001200 NO Predicted change in Energy=-3.200772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297805 -2.040743 0.934226 2 6 0 -0.913167 -1.606834 -0.236110 3 6 0 -1.620349 -0.298289 -0.254019 4 6 0 -1.078699 0.723728 0.680871 5 6 0 0.060881 0.280294 1.512806 6 6 0 0.210008 -1.060286 1.815352 7 1 0 -0.073676 -3.089079 1.096174 8 1 0 -1.142779 -2.303498 -1.044665 9 1 0 0.530465 1.045280 2.132189 10 1 0 0.811996 -1.372393 2.669443 11 8 0 1.442557 1.615488 -0.787980 12 8 0 0.673126 -0.888397 -1.050544 13 16 0 1.372616 0.239909 -0.420496 14 6 0 -2.669281 -0.093909 -1.062379 15 1 0 -3.048379 -0.838789 -1.747315 16 1 0 -3.223601 0.834093 -1.095888 17 6 0 -1.584034 1.961344 0.793102 18 1 0 -1.187522 2.704806 1.468793 19 1 0 -2.420858 2.321410 0.213735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391630 0.000000 3 C 2.489417 1.487521 0.000000 4 C 2.883796 2.509935 1.487254 0.000000 5 C 2.418806 2.751133 2.506585 1.478984 0.000000 6 C 1.412640 2.401818 2.865858 2.475988 1.382363 7 H 1.084191 2.162586 3.464640 3.964851 3.397700 8 H 2.167725 1.091707 2.207727 3.485066 3.829549 9 H 3.412431 3.837529 3.482121 2.190691 1.090572 10 H 2.165485 3.387239 3.951788 3.452951 2.152523 11 O 4.400327 4.029560 3.650897 3.051146 2.997564 12 O 2.491972 1.922442 2.498541 2.943745 2.882959 13 S 3.134797 2.944362 3.045523 2.730575 2.336651 14 C 3.660668 2.460812 1.339953 2.497479 3.771656 15 H 4.025048 2.726309 2.135730 3.495309 4.642008 16 H 4.576715 3.469214 2.135755 2.787411 4.230816 17 C 4.206067 3.773756 2.490727 1.341511 2.459603 18 H 4.857735 4.644589 3.489126 2.134792 2.727399 19 H 4.904573 4.231618 2.778926 2.138269 3.465944 6 7 8 9 10 6 C 0.000000 7 H 2.171104 0.000000 8 H 3.399309 2.518593 0.000000 9 H 2.153251 4.304793 4.909834 0.000000 10 H 1.090538 2.491304 4.299151 2.492599 0.000000 11 O 3.931447 5.289797 4.701947 3.111983 4.612896 12 O 2.908158 3.163719 2.302185 3.726829 3.753910 13 S 2.835698 3.933727 3.631215 2.806073 3.530090 14 C 4.183960 4.513043 2.685667 4.662766 5.261207 15 H 4.833088 4.690213 2.504078 5.604319 5.890244 16 H 4.884020 5.488027 3.765226 4.955612 5.944101 17 C 3.659758 5.280133 4.664866 2.665226 4.513914 18 H 4.031019 5.911735 5.603802 2.479032 4.697147 19 H 4.574111 5.963334 4.960528 3.744232 5.488718 11 12 13 14 15 11 O 0.000000 12 O 2.632566 0.000000 13 S 1.425536 1.469463 0.000000 14 C 4.461451 3.435555 4.106140 0.000000 15 H 5.206948 3.786496 4.740173 1.080601 0.000000 16 H 4.741141 4.260694 4.683420 1.081472 1.803772 17 C 3.432155 4.076129 3.630143 2.973993 4.054475 18 H 3.632761 4.766569 4.024853 4.054041 5.134511 19 H 4.053114 4.634004 4.373253 2.742981 3.771784 16 17 18 19 16 H 0.000000 17 C 2.743567 0.000000 18 H 3.771310 1.080054 0.000000 19 H 2.138135 1.079624 1.800911 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405552 -2.055071 0.576099 2 6 0 -0.914274 -1.386875 -0.533562 3 6 0 -1.423818 0.002826 -0.385871 4 6 0 -0.769941 0.803602 0.683300 5 6 0 0.266568 0.092645 1.462775 6 6 0 0.210554 -1.283071 1.586041 7 1 0 -0.340662 -3.137058 0.599842 8 1 0 -1.216496 -1.931093 -1.430397 9 1 0 0.821995 0.693001 2.184178 10 1 0 0.733691 -1.788810 2.398339 11 8 0 1.899063 1.496620 -0.622699 12 8 0 0.784263 -0.810794 -1.225577 13 16 0 1.619276 0.110483 -0.442428 14 6 0 -2.406004 0.462955 -1.172679 15 1 0 -2.866957 -0.122528 -1.955259 16 1 0 -2.818921 1.459004 -1.089210 17 6 0 -1.094248 2.077076 0.953007 18 1 0 -0.615985 2.659800 1.726450 19 1 0 -1.851402 2.628824 0.416463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957173 1.1006283 0.9365064 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5278493859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999317 -0.000784 0.010779 -0.035334 Ang= -4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955396484011E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241322 0.000979018 -0.000694679 2 6 -0.002008016 -0.001301243 0.000919508 3 6 0.000861970 0.000769466 0.000066439 4 6 -0.000500845 0.000299369 -0.000159802 5 6 -0.000502100 0.002567013 -0.000217295 6 6 -0.000222394 -0.003102556 0.001063867 7 1 -0.000161361 -0.000033237 -0.000228156 8 1 0.000429952 -0.000236377 0.000009677 9 1 0.000058731 -0.000006577 0.000119741 10 1 0.000378935 -0.000109842 -0.000156548 11 8 0.000172818 0.000210437 -0.000101091 12 8 0.001082731 0.000315311 0.000017544 13 16 0.000306602 0.000042668 -0.000764243 14 6 -0.000104143 -0.000382788 0.000140464 15 1 -0.000015631 -0.000015975 0.000011267 16 1 0.000030332 0.000027574 -0.000043760 17 6 -0.000050790 -0.000022729 0.000029027 18 1 -0.000009789 -0.000002774 0.000017015 19 1 0.000011675 0.000003242 -0.000028977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102556 RMS 0.000728042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002879983 RMS 0.000551300 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30691 0.00110 0.00867 0.00941 0.01537 Eigenvalues --- 0.01753 0.01923 0.02185 0.02304 0.02777 Eigenvalues --- 0.03320 0.03427 0.03863 0.04355 0.04520 Eigenvalues --- 0.05245 0.07144 0.07458 0.08476 0.08579 Eigenvalues --- 0.09205 0.09987 0.10347 0.10584 0.10649 Eigenvalues --- 0.11865 0.12910 0.13237 0.14175 0.15298 Eigenvalues --- 0.20394 0.22415 0.23327 0.24540 0.25731 Eigenvalues --- 0.26765 0.26828 0.26963 0.27909 0.28124 Eigenvalues --- 0.28309 0.30883 0.31396 0.36128 0.38853 Eigenvalues --- 0.43212 0.46453 0.54688 0.71921 0.77169 Eigenvalues --- 0.78317 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.70819 -0.40229 0.27449 0.17755 0.14708 D28 R1 A9 D6 D15 1 -0.14338 0.13436 0.13393 -0.13005 0.11910 RFO step: Lambda0=2.133693549D-05 Lambda=-1.08682819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03187541 RMS(Int)= 0.00023941 Iteration 2 RMS(Cart)= 0.00041938 RMS(Int)= 0.00005495 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 -0.00074 0.00000 -0.00126 -0.00122 2.62858 R2 2.66950 -0.00030 0.00000 -0.00217 -0.00212 2.66738 R3 2.04882 -0.00004 0.00000 0.00082 0.00082 2.04964 R4 2.81101 0.00033 0.00000 -0.00204 -0.00207 2.80893 R5 2.06303 0.00005 0.00000 -0.00020 -0.00020 2.06282 R6 3.63289 0.00186 0.00000 0.01489 0.01489 3.64778 R7 2.81050 0.00016 0.00000 0.00066 0.00060 2.81110 R8 2.53214 -0.00005 0.00000 0.00042 0.00042 2.53257 R9 2.79487 0.00038 0.00000 0.00260 0.00259 2.79746 R10 2.53509 0.00000 0.00000 -0.00049 -0.00049 2.53459 R11 2.61229 0.00276 0.00000 0.01470 0.01471 2.62699 R12 2.06088 0.00009 0.00000 0.00001 0.00001 2.06089 R13 2.06082 0.00012 0.00000 -0.00115 -0.00115 2.05967 R14 2.69387 0.00024 0.00000 0.00146 0.00146 2.69534 R15 2.77688 0.00005 0.00000 0.00130 0.00130 2.77818 R16 2.04204 0.00001 0.00000 0.00012 0.00012 2.04216 R17 2.04369 0.00001 0.00000 0.00013 0.00013 2.04382 R18 2.04101 0.00001 0.00000 0.00000 0.00000 2.04101 R19 2.04019 0.00001 0.00000 0.00013 0.00013 2.04032 A1 2.05681 0.00068 0.00000 0.00587 0.00584 2.06265 A2 2.11591 -0.00066 0.00000 -0.00456 -0.00460 2.11131 A3 2.09858 0.00001 0.00000 0.00074 0.00072 2.09930 A4 2.08820 -0.00015 0.00000 0.00275 0.00263 2.09083 A5 2.11401 -0.00033 0.00000 -0.01037 -0.01039 2.10362 A6 1.67894 0.00030 0.00000 -0.00586 -0.00585 1.67309 A7 2.04031 0.00048 0.00000 0.01172 0.01176 2.05207 A8 1.62926 0.00046 0.00000 -0.00653 -0.00651 1.62275 A9 1.66922 -0.00070 0.00000 -0.00072 -0.00074 1.66848 A10 2.00843 0.00060 0.00000 0.00274 0.00251 2.01094 A11 2.11017 -0.00069 0.00000 -0.00326 -0.00315 2.10702 A12 2.16458 0.00008 0.00000 0.00053 0.00065 2.16523 A13 2.01327 -0.00029 0.00000 -0.00023 -0.00047 2.01279 A14 2.15240 0.00010 0.00000 0.00104 0.00112 2.15352 A15 2.11740 0.00019 0.00000 -0.00098 -0.00089 2.11651 A16 2.09093 -0.00027 0.00000 -0.00624 -0.00637 2.08455 A17 2.02743 0.00025 0.00000 0.00506 0.00507 2.03251 A18 2.10540 0.00006 0.00000 -0.00295 -0.00290 2.10250 A19 2.09184 -0.00045 0.00000 -0.00528 -0.00533 2.08651 A20 2.08094 0.00013 0.00000 0.00538 0.00540 2.08634 A21 2.10424 0.00031 0.00000 -0.00077 -0.00075 2.10349 A22 2.09219 0.00288 0.00000 -0.00458 -0.00458 2.08761 A23 2.28333 0.00016 0.00000 -0.00278 -0.00278 2.28055 A24 2.15540 0.00000 0.00000 -0.00029 -0.00029 2.15511 A25 2.15414 0.00000 0.00000 0.00028 0.00028 2.15441 A26 1.97365 0.00000 0.00000 0.00001 0.00001 1.97366 A27 2.15207 0.00001 0.00000 -0.00007 -0.00007 2.15200 A28 2.15887 -0.00001 0.00000 0.00000 0.00000 2.15887 A29 1.97220 0.00001 0.00000 0.00007 0.00007 1.97226 D1 -0.52960 0.00018 0.00000 0.00769 0.00770 -0.52190 D2 2.92379 0.00013 0.00000 -0.00972 -0.00962 2.91416 D3 1.17097 0.00085 0.00000 -0.00285 -0.00286 1.16811 D4 2.77662 -0.00006 0.00000 -0.00648 -0.00648 2.77014 D5 -0.05317 -0.00011 0.00000 -0.02389 -0.02380 -0.07698 D6 -1.80599 0.00062 0.00000 -0.01703 -0.01704 -1.82303 D7 0.02341 0.00007 0.00000 0.00221 0.00220 0.02561 D8 -2.99986 0.00014 0.00000 0.00864 0.00864 -2.99122 D9 3.00207 0.00024 0.00000 0.01571 0.01575 3.01782 D10 -0.02119 0.00030 0.00000 0.02214 0.02219 0.00099 D11 0.51513 -0.00009 0.00000 -0.03144 -0.03146 0.48367 D12 -2.62122 0.00018 0.00000 -0.03419 -0.03420 -2.65542 D13 -2.92537 -0.00019 0.00000 -0.01855 -0.01847 -2.94384 D14 0.22146 0.00008 0.00000 -0.02130 -0.02121 0.20025 D15 -1.21404 -0.00068 0.00000 -0.02123 -0.02123 -1.23527 D16 1.93279 -0.00041 0.00000 -0.02398 -0.02398 1.90882 D17 -1.10729 -0.00039 0.00000 -0.00637 -0.00634 -1.11363 D18 0.99259 -0.00044 0.00000 -0.00539 -0.00542 0.98717 D19 3.04275 0.00003 0.00000 0.00546 0.00547 3.04822 D20 -0.02421 0.00007 0.00000 0.04274 0.04279 0.01857 D21 3.13353 0.00017 0.00000 0.05533 0.05538 -3.09428 D22 3.11195 -0.00022 0.00000 0.04557 0.04562 -3.12561 D23 -0.01349 -0.00011 0.00000 0.05817 0.05822 0.04472 D24 -0.01927 -0.00013 0.00000 0.00490 0.00489 -0.01438 D25 3.12209 -0.00010 0.00000 0.00683 0.00682 3.12892 D26 3.12805 0.00017 0.00000 0.00189 0.00189 3.12994 D27 -0.01377 0.00020 0.00000 0.00382 0.00382 -0.00995 D28 -0.46093 0.00022 0.00000 -0.03432 -0.03429 -0.49522 D29 3.04168 0.00009 0.00000 -0.02175 -0.02172 3.01996 D30 2.66487 0.00011 0.00000 -0.04662 -0.04657 2.61830 D31 -0.11571 -0.00002 0.00000 -0.03405 -0.03400 -0.14971 D32 -3.13640 -0.00008 0.00000 -0.00500 -0.00500 -3.14141 D33 -0.00491 -0.00008 0.00000 -0.00613 -0.00613 -0.01103 D34 0.02227 0.00004 0.00000 0.00831 0.00831 0.03058 D35 -3.12942 0.00003 0.00000 0.00719 0.00719 -3.12223 D36 0.48118 -0.00016 0.00000 0.01045 0.01041 0.49159 D37 -2.78035 -0.00023 0.00000 0.00434 0.00433 -2.77601 D38 -3.03775 0.00001 0.00000 -0.00108 -0.00106 -3.03880 D39 -0.01608 -0.00006 0.00000 -0.00718 -0.00714 -0.02322 D40 -1.85611 -0.00032 0.00000 0.00480 0.00480 -1.85131 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.098682 0.001800 NO RMS Displacement 0.031872 0.001200 NO Predicted change in Energy=-4.497074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304151 -2.034096 0.944959 2 6 0 -0.926265 -1.609081 -0.224305 3 6 0 -1.615592 -0.292582 -0.257691 4 6 0 -1.079889 0.727391 0.683346 5 6 0 0.076645 0.291665 1.498217 6 6 0 0.221065 -1.054251 1.814694 7 1 0 -0.100293 -3.085178 1.118399 8 1 0 -1.155821 -2.319997 -1.020227 9 1 0 0.557884 1.057631 2.107369 10 1 0 0.834193 -1.360937 2.662020 11 8 0 1.438960 1.598777 -0.818357 12 8 0 0.669766 -0.907586 -1.052998 13 16 0 1.370973 0.226825 -0.434318 14 6 0 -2.645151 -0.079679 -1.088806 15 1 0 -3.020167 -0.824389 -1.776270 16 1 0 -3.185074 0.855980 -1.141300 17 6 0 -1.610936 1.950683 0.826507 18 1 0 -1.220723 2.690245 1.510100 19 1 0 -2.463926 2.302714 0.265955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390986 0.000000 3 C 2.489803 1.486424 0.000000 4 C 2.880282 2.511280 1.487573 0.000000 5 C 2.420799 2.754223 2.507633 1.480352 0.000000 6 C 1.411519 2.404520 2.871973 2.479249 1.390146 7 H 1.084625 2.159617 3.462419 3.960373 3.402739 8 H 2.160796 1.091600 2.214331 3.492062 3.831751 9 H 3.413661 3.840671 3.484334 2.195268 1.090578 10 H 2.167318 3.389935 3.958224 3.455426 2.158566 11 O 4.398351 4.029583 3.636190 3.059253 2.988472 12 O 2.491861 1.930322 2.496719 2.957927 2.880746 13 S 3.133722 2.948213 3.036537 2.739793 2.326840 14 C 3.665546 2.457845 1.340176 2.498386 3.773428 15 H 4.030536 2.721904 2.135821 3.496056 4.643068 16 H 4.583093 3.466933 2.136173 2.788848 4.233712 17 C 4.195257 3.774241 2.491534 1.341249 2.459973 18 H 4.845502 4.645328 3.489737 2.134515 2.726993 19 H 4.892198 4.231654 2.780187 2.138088 3.466596 6 7 8 9 10 6 C 0.000000 7 H 2.170889 0.000000 8 H 3.396278 2.504668 0.000000 9 H 2.158507 4.309770 4.911926 0.000000 10 H 1.089928 2.495804 4.294054 2.496689 0.000000 11 O 3.931258 5.297147 4.704299 3.103065 4.608544 12 O 2.906286 3.170152 2.308408 3.723240 3.746188 13 S 2.832226 3.942705 3.635145 2.794911 3.520857 14 C 4.194675 4.514540 2.691065 4.665666 5.274102 15 H 4.842875 4.692113 2.506836 5.605988 5.902744 16 H 4.897823 5.491342 3.770856 4.960267 5.961080 17 C 3.655458 5.265656 4.675068 2.672439 4.507171 18 H 4.024026 5.896126 5.613314 2.487087 4.686329 19 H 4.569134 5.944981 4.973415 3.751316 5.480972 11 12 13 14 15 11 O 0.000000 12 O 2.632218 0.000000 13 S 1.426310 1.470152 0.000000 14 C 4.423836 3.416927 4.080632 0.000000 15 H 5.164605 3.761070 4.710414 1.080665 0.000000 16 H 4.694436 4.240019 4.653303 1.081541 1.803891 17 C 3.482999 4.111428 3.667854 2.976641 4.057265 18 H 3.699585 4.804978 4.070146 4.056574 5.137205 19 H 4.111421 4.676077 4.416577 2.746638 3.776091 16 17 18 19 16 H 0.000000 17 C 2.747462 0.000000 18 H 3.775332 1.080055 0.000000 19 H 2.143237 1.079692 1.801008 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341845 -2.059856 0.589684 2 6 0 -0.868649 -1.420097 -0.527468 3 6 0 -1.411959 -0.042238 -0.401876 4 6 0 -0.808095 0.781002 0.680020 5 6 0 0.262475 0.117568 1.457951 6 6 0 0.250130 -1.265719 1.595318 7 1 0 -0.258101 -3.140626 0.626203 8 1 0 -1.141133 -1.991616 -1.416686 9 1 0 0.798228 0.739732 2.175755 10 1 0 0.793279 -1.746023 2.409099 11 8 0 1.846377 1.555797 -0.628605 12 8 0 0.824395 -0.797977 -1.215009 13 16 0 1.617568 0.161605 -0.433072 14 6 0 -2.379473 0.389693 -1.222499 15 1 0 -2.804344 -0.213112 -2.012402 16 1 0 -2.814164 1.378244 -1.162984 17 6 0 -1.211025 2.026528 0.972015 18 1 0 -0.771451 2.623081 1.757775 19 1 0 -1.998939 2.540792 0.442430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901456 1.0983373 0.9396749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4077659727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.001789 0.004670 -0.017717 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.957866118461E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017081 0.000140571 0.001366840 2 6 -0.000333296 -0.000809797 0.000531313 3 6 0.000496583 0.000554392 -0.000366086 4 6 0.000223320 -0.000603352 0.000775439 5 6 -0.000063564 -0.003946183 0.000694131 6 6 -0.000992766 0.003752672 -0.001424395 7 1 0.000410522 0.000008421 -0.000236609 8 1 -0.000389283 0.000489987 -0.000464248 9 1 -0.000308440 -0.000147982 -0.000172220 10 1 0.000061927 -0.000063061 -0.000154210 11 8 0.000048862 -0.000018459 -0.000048182 12 8 0.000627815 0.000412388 0.000398450 13 16 0.000181368 0.000198914 -0.000769192 14 6 -0.000160328 -0.000051338 0.000208150 15 1 -0.000004516 -0.000002574 0.000001527 16 1 0.000024168 0.000006266 0.000001797 17 6 0.000171613 0.000127060 -0.000360036 18 1 -0.000017834 -0.000030008 0.000015735 19 1 0.000040929 -0.000017916 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946183 RMS 0.000842397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003980471 RMS 0.000561556 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31037 -0.00066 0.00919 0.01170 0.01542 Eigenvalues --- 0.01807 0.01926 0.02157 0.02293 0.02781 Eigenvalues --- 0.03356 0.03457 0.03967 0.04365 0.04527 Eigenvalues --- 0.05426 0.07235 0.07407 0.08476 0.08580 Eigenvalues --- 0.09170 0.09970 0.10403 0.10587 0.10649 Eigenvalues --- 0.12012 0.12918 0.13252 0.14178 0.15308 Eigenvalues --- 0.20505 0.22470 0.23384 0.24458 0.25774 Eigenvalues --- 0.26771 0.26831 0.26964 0.27908 0.28119 Eigenvalues --- 0.28292 0.31005 0.31521 0.36417 0.38824 Eigenvalues --- 0.43492 0.46755 0.55197 0.72023 0.77172 Eigenvalues --- 0.78332 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.72155 -0.38823 0.26448 0.16057 0.15044 D28 R1 A9 D6 D15 1 -0.14082 0.13465 0.13384 -0.12622 0.12158 RFO step: Lambda0=2.059066138D-05 Lambda=-6.63762111D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15282621 RMS(Int)= 0.01046301 Iteration 2 RMS(Cart)= 0.02142018 RMS(Int)= 0.00137388 Iteration 3 RMS(Cart)= 0.00022848 RMS(Int)= 0.00136835 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62858 0.00030 0.00000 0.00019 0.00064 2.62922 R2 2.66738 -0.00076 0.00000 -0.00332 -0.00196 2.66542 R3 2.04964 0.00003 0.00000 0.00024 0.00024 2.04988 R4 2.80893 -0.00022 0.00000 -0.00068 -0.00144 2.80750 R5 2.06282 0.00010 0.00000 -0.00093 -0.00093 2.06189 R6 3.64778 0.00110 0.00000 -0.03339 -0.03339 3.61439 R7 2.81110 -0.00059 0.00000 0.00340 0.00204 2.81314 R8 2.53257 -0.00003 0.00000 -0.00121 -0.00121 2.53135 R9 2.79746 -0.00072 0.00000 -0.00261 -0.00301 2.79445 R10 2.53459 -0.00004 0.00000 0.00140 0.00140 2.53599 R11 2.62699 -0.00398 0.00000 0.02377 0.02463 2.65162 R12 2.06089 -0.00034 0.00000 -0.00130 -0.00130 2.05960 R13 2.05967 -0.00007 0.00000 -0.00086 -0.00086 2.05880 R14 2.69534 0.00000 0.00000 -0.00081 -0.00081 2.69453 R15 2.77818 -0.00009 0.00000 0.00337 0.00337 2.78155 R16 2.04216 0.00000 0.00000 -0.00015 -0.00015 2.04201 R17 2.04382 -0.00001 0.00000 -0.00035 -0.00035 2.04347 R18 2.04101 -0.00002 0.00000 0.00073 0.00073 2.04174 R19 2.04032 -0.00004 0.00000 0.00003 0.00003 2.04035 A1 2.06265 -0.00031 0.00000 -0.00087 -0.00244 2.06021 A2 2.11131 0.00012 0.00000 0.00204 0.00252 2.11383 A3 2.09930 0.00017 0.00000 -0.00560 -0.00495 2.09436 A4 2.09083 -0.00026 0.00000 -0.02011 -0.02303 2.06780 A5 2.10362 0.00056 0.00000 0.00231 0.00343 2.10705 A6 1.67309 0.00041 0.00000 -0.00321 -0.00258 1.67052 A7 2.05207 -0.00029 0.00000 0.00949 0.01086 2.06293 A8 1.62275 -0.00011 0.00000 0.05418 0.05408 1.67683 A9 1.66848 -0.00036 0.00000 -0.02143 -0.02182 1.64666 A10 2.01094 -0.00048 0.00000 0.00077 -0.00581 2.00512 A11 2.10702 0.00031 0.00000 0.00407 0.00716 2.11418 A12 2.16523 0.00017 0.00000 -0.00491 -0.00182 2.16341 A13 2.01279 0.00001 0.00000 0.00462 -0.00148 2.01132 A14 2.15352 -0.00011 0.00000 -0.00706 -0.00417 2.14935 A15 2.11651 0.00010 0.00000 0.00312 0.00601 2.12252 A16 2.08455 0.00062 0.00000 0.01427 0.01085 2.09540 A17 2.03251 -0.00044 0.00000 0.00695 0.00855 2.04105 A18 2.10250 -0.00017 0.00000 -0.00902 -0.00787 2.09463 A19 2.08651 0.00047 0.00000 0.00220 0.00118 2.08770 A20 2.08634 -0.00033 0.00000 0.00373 0.00430 2.09064 A21 2.10349 -0.00015 0.00000 -0.00699 -0.00651 2.09698 A22 2.08761 0.00222 0.00000 0.01592 0.01592 2.10354 A23 2.28055 -0.00003 0.00000 0.00911 0.00911 2.28966 A24 2.15511 0.00001 0.00000 0.00013 0.00012 2.15523 A25 2.15441 -0.00003 0.00000 0.00010 0.00009 2.15450 A26 1.97366 0.00001 0.00000 -0.00022 -0.00023 1.97343 A27 2.15200 -0.00001 0.00000 -0.00038 -0.00038 2.15162 A28 2.15887 -0.00001 0.00000 0.00100 0.00100 2.15987 A29 1.97226 0.00002 0.00000 -0.00068 -0.00068 1.97158 D1 -0.52190 0.00004 0.00000 -0.03463 -0.03339 -0.55529 D2 2.91416 0.00007 0.00000 -0.00363 -0.00306 2.91111 D3 1.16811 0.00011 0.00000 0.02315 0.02358 1.19169 D4 2.77014 0.00019 0.00000 -0.00068 0.00009 2.77024 D5 -0.07698 0.00022 0.00000 0.03032 0.03042 -0.04655 D6 -1.82303 0.00027 0.00000 0.05710 0.05706 -1.76597 D7 0.02561 0.00002 0.00000 -0.03359 -0.03347 -0.00786 D8 -2.99122 0.00011 0.00000 -0.02343 -0.02400 -3.01522 D9 3.01782 -0.00013 0.00000 -0.06662 -0.06590 2.95192 D10 0.00099 -0.00004 0.00000 -0.05645 -0.05643 -0.05543 D11 0.48367 -0.00015 0.00000 0.17088 0.17031 0.65398 D12 -2.65542 -0.00004 0.00000 0.19999 0.19955 -2.45587 D13 -2.94384 -0.00004 0.00000 0.13977 0.13970 -2.80413 D14 0.20025 0.00007 0.00000 0.16889 0.16894 0.36919 D15 -1.23527 -0.00053 0.00000 0.14559 0.14598 -1.08929 D16 1.90882 -0.00042 0.00000 0.17470 0.17522 2.08403 D17 -1.11363 -0.00009 0.00000 0.02226 0.02351 -1.09012 D18 0.98717 -0.00033 0.00000 0.00961 0.00850 0.99567 D19 3.04822 -0.00068 0.00000 0.02434 0.02420 3.07242 D20 0.01857 -0.00024 0.00000 -0.22308 -0.22289 -0.20432 D21 -3.09428 -0.00029 0.00000 -0.24980 -0.24981 2.93910 D22 -3.12561 -0.00036 0.00000 -0.25327 -0.25305 2.90452 D23 0.04472 -0.00041 0.00000 -0.27999 -0.27997 -0.23525 D24 -0.01438 -0.00006 0.00000 -0.04197 -0.04207 -0.05645 D25 3.12892 -0.00005 0.00000 -0.05044 -0.05054 3.07837 D26 3.12994 0.00007 0.00000 -0.01019 -0.01009 3.11985 D27 -0.00995 0.00007 0.00000 -0.01866 -0.01856 -0.02851 D28 -0.49522 -0.00002 0.00000 0.16605 0.16577 -0.32945 D29 3.01996 -0.00002 0.00000 0.13379 0.13314 -3.13009 D30 2.61830 0.00003 0.00000 0.19197 0.19205 2.81035 D31 -0.14971 0.00003 0.00000 0.15971 0.15942 0.00971 D32 -3.14141 0.00000 0.00000 0.01578 0.01587 -3.12553 D33 -0.01103 0.00001 0.00000 0.00936 0.00945 -0.00158 D34 0.03058 -0.00005 0.00000 -0.01249 -0.01259 0.01799 D35 -3.12223 -0.00004 0.00000 -0.01891 -0.01900 -3.14123 D36 0.49159 0.00005 0.00000 -0.02965 -0.03075 0.46085 D37 -2.77601 -0.00005 0.00000 -0.03914 -0.03946 -2.81548 D38 -3.03880 0.00000 0.00000 0.00765 0.00661 -3.03219 D39 -0.02322 -0.00010 0.00000 -0.00183 -0.00211 -0.02533 D40 -1.85131 -0.00014 0.00000 -0.03878 -0.03878 -1.89009 Item Value Threshold Converged? Maximum Force 0.003980 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.496484 0.001800 NO RMS Displacement 0.167656 0.001200 NO Predicted change in Energy=-2.500432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287249 -2.048786 0.868785 2 6 0 -0.875670 -1.579508 -0.301395 3 6 0 -1.645066 -0.309735 -0.247516 4 6 0 -1.071610 0.732703 0.647221 5 6 0 0.006966 0.268395 1.546010 6 6 0 0.158449 -1.100745 1.813255 7 1 0 -0.019138 -3.093838 0.981334 8 1 0 -1.040586 -2.246694 -1.148848 9 1 0 0.439274 1.006732 2.221163 10 1 0 0.727880 -1.428917 2.682164 11 8 0 1.525815 1.666250 -0.639266 12 8 0 0.722137 -0.817460 -1.025640 13 16 0 1.410542 0.279845 -0.326632 14 6 0 -2.785280 -0.161126 -0.934668 15 1 0 -3.184714 -0.915523 -1.597239 16 1 0 -3.403854 0.724061 -0.878572 17 6 0 -1.492299 2.007034 0.653067 18 1 0 -1.067873 2.768548 1.291279 19 1 0 -2.276226 2.382899 0.012792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391324 0.000000 3 C 2.472669 1.485663 0.000000 4 C 2.898446 2.506907 1.488652 0.000000 5 C 2.431979 2.758024 2.506029 1.478760 0.000000 6 C 1.410480 2.402158 2.850464 2.496840 1.403179 7 H 1.084751 2.161536 3.450353 3.982680 3.409421 8 H 2.162760 1.091106 2.220271 3.479027 3.832140 9 H 3.419496 3.844608 3.488830 2.198899 1.089892 10 H 2.168655 3.390527 3.932742 3.471563 2.165970 11 O 4.400330 4.051694 3.756657 3.045189 3.006049 12 O 2.474645 1.912651 2.543012 2.901551 2.881655 13 S 3.119942 2.946964 3.112973 2.704542 2.340287 14 C 3.613290 2.461595 1.339534 2.497592 3.759640 15 H 3.969995 2.729793 2.135239 3.495634 4.633411 16 H 4.522739 3.468613 2.135486 2.787020 4.209504 17 C 4.236550 3.762248 2.490343 1.341989 2.463333 18 H 4.898426 4.634559 3.489537 2.135296 2.733301 19 H 4.932401 4.214372 2.777841 2.139333 3.469128 6 7 8 9 10 6 C 0.000000 7 H 2.167037 0.000000 8 H 3.394840 2.509718 0.000000 9 H 2.164881 4.308363 4.912407 0.000000 10 H 1.089472 2.494558 4.298009 2.495636 0.000000 11 O 3.942183 5.260385 4.707145 3.130109 4.609626 12 O 2.908147 3.123992 2.272682 3.734892 3.757887 13 S 2.837760 3.890565 3.614895 2.821876 3.526861 14 C 4.135155 4.463564 2.727531 4.660570 5.199140 15 H 4.779385 4.627630 2.563270 5.604333 5.821104 16 H 4.823469 5.430645 3.805715 4.945492 5.863905 17 C 3.705307 5.319479 4.641674 2.681512 4.566420 18 H 4.092402 5.963512 5.577420 2.498034 4.772630 19 H 4.615743 6.002263 4.930450 3.760941 5.538965 11 12 13 14 15 11 O 0.000000 12 O 2.638938 0.000000 13 S 1.425884 1.471935 0.000000 14 C 4.691705 3.569458 4.262521 0.000000 15 H 5.456404 3.949662 4.915254 1.080585 0.000000 16 H 5.024601 4.407008 4.866248 1.081358 1.803535 17 C 3.300798 3.962266 3.517026 2.982217 4.058261 18 H 3.416033 4.629439 3.867017 4.060457 5.137794 19 H 3.923554 4.506753 4.257969 2.762042 3.781155 16 17 18 19 16 H 0.000000 17 C 2.765137 0.000000 18 H 3.787477 1.080442 0.000000 19 H 2.194953 1.079707 1.800936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603698 -2.001246 0.543044 2 6 0 -1.051626 -1.270951 -0.553228 3 6 0 -1.472196 0.138153 -0.341703 4 6 0 -0.653236 0.895001 0.644486 5 6 0 0.270290 0.075525 1.458298 6 6 0 0.067606 -1.308281 1.571928 7 1 0 -0.610833 -3.085942 0.534772 8 1 0 -1.379985 -1.775959 -1.462985 9 1 0 0.875567 0.600350 2.197257 10 1 0 0.533511 -1.864628 2.384553 11 8 0 2.097982 1.277314 -0.603637 12 8 0 0.688541 -0.862802 -1.234014 13 16 0 1.632888 -0.060558 -0.439530 14 6 0 -2.536031 0.646311 -0.977612 15 1 0 -3.113627 0.096324 -1.706693 16 1 0 -2.908742 1.647391 -0.809503 17 6 0 -0.735382 2.225495 0.799312 18 1 0 -0.131775 2.778701 1.504278 19 1 0 -1.396850 2.856557 0.224867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3374313 1.0905543 0.9081508 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2625347557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997315 0.002716 -0.015622 0.071497 Ang= 8.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103402319468E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003264998 0.000526214 0.003648453 2 6 -0.000059216 -0.001288608 -0.001091716 3 6 0.000888497 0.002895541 -0.000872904 4 6 -0.000397024 -0.000974212 0.002423595 5 6 0.002282023 -0.015552620 0.000476306 6 6 -0.002557377 0.014883259 -0.003603834 7 1 -0.000899065 -0.000277221 0.000141883 8 1 -0.001211301 0.000522349 -0.000642431 9 1 -0.000647663 -0.000320137 -0.000715349 10 1 -0.000394776 0.000137094 -0.000216950 11 8 -0.000074125 -0.000226236 0.000014313 12 8 -0.000385555 0.000856878 0.000569183 13 16 -0.000263412 -0.000006364 -0.000177105 14 6 0.000456003 -0.000618431 -0.000112153 15 1 -0.000117724 -0.000104420 0.000202948 16 1 0.000288629 0.000151884 -0.000278638 17 6 -0.000208517 -0.000392928 0.000173525 18 1 -0.000158818 -0.000126888 0.000170377 19 1 0.000194420 -0.000085152 -0.000109502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015552620 RMS 0.003075838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014994165 RMS 0.001768746 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29949 0.00188 0.00377 0.00984 0.01524 Eigenvalues --- 0.01896 0.01903 0.02063 0.02296 0.02763 Eigenvalues --- 0.03334 0.03470 0.04013 0.04368 0.04531 Eigenvalues --- 0.05572 0.07143 0.07402 0.08477 0.08580 Eigenvalues --- 0.09205 0.09966 0.10380 0.10586 0.10649 Eigenvalues --- 0.12018 0.12932 0.13268 0.14139 0.15324 Eigenvalues --- 0.20415 0.22516 0.23636 0.24594 0.25779 Eigenvalues --- 0.26761 0.26822 0.26960 0.27904 0.28125 Eigenvalues --- 0.28260 0.31015 0.31633 0.36662 0.39272 Eigenvalues --- 0.43851 0.47122 0.56108 0.72008 0.77166 Eigenvalues --- 0.78345 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.72410 -0.38450 0.27233 0.17199 0.14853 A9 R1 D15 D28 R2 1 0.13838 0.12903 0.12773 -0.12538 -0.11146 RFO step: Lambda0=6.297421314D-06 Lambda=-1.45989085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07456070 RMS(Int)= 0.00128706 Iteration 2 RMS(Cart)= 0.00219891 RMS(Int)= 0.00026772 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00026772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 0.00196 0.00000 0.00732 0.00727 2.63650 R2 2.66542 -0.00147 0.00000 0.00274 0.00292 2.66834 R3 2.04988 0.00006 0.00000 -0.00101 -0.00101 2.04887 R4 2.80750 -0.00058 0.00000 0.00547 0.00523 2.81273 R5 2.06189 0.00036 0.00000 0.00092 0.00092 2.06281 R6 3.61439 -0.00051 0.00000 -0.00569 -0.00569 3.60870 R7 2.81314 -0.00189 0.00000 -0.00529 -0.00547 2.80768 R8 2.53135 -0.00050 0.00000 0.00027 0.00027 2.53162 R9 2.79445 -0.00122 0.00000 -0.00015 -0.00007 2.79438 R10 2.53599 -0.00052 0.00000 -0.00066 -0.00066 2.53533 R11 2.65162 -0.01499 0.00000 -0.05125 -0.05103 2.60059 R12 2.05960 -0.00092 0.00000 0.00175 0.00175 2.06135 R13 2.05880 -0.00042 0.00000 0.00252 0.00252 2.06133 R14 2.69453 -0.00023 0.00000 -0.00197 -0.00197 2.69256 R15 2.78155 -0.00041 0.00000 -0.00553 -0.00553 2.77603 R16 2.04201 -0.00001 0.00000 -0.00009 -0.00009 2.04191 R17 2.04347 -0.00006 0.00000 0.00001 0.00001 2.04348 R18 2.04174 -0.00005 0.00000 -0.00049 -0.00049 2.04125 R19 2.04035 -0.00011 0.00000 -0.00012 -0.00012 2.04023 A1 2.06021 -0.00122 0.00000 -0.00056 -0.00099 2.05922 A2 2.11383 0.00036 0.00000 -0.00820 -0.00803 2.10581 A3 2.09436 0.00085 0.00000 0.00983 0.01009 2.10444 A4 2.06780 -0.00089 0.00000 0.01254 0.01186 2.07967 A5 2.10705 0.00154 0.00000 -0.00152 -0.00139 2.10566 A6 1.67052 0.00004 0.00000 0.00250 0.00270 1.67321 A7 2.06293 -0.00055 0.00000 -0.01421 -0.01367 2.04927 A8 1.67683 -0.00098 0.00000 -0.03308 -0.03312 1.64371 A9 1.64666 0.00062 0.00000 0.03959 0.03945 1.68611 A10 2.00512 -0.00163 0.00000 0.00444 0.00306 2.00818 A11 2.11418 0.00006 0.00000 -0.01016 -0.00963 2.10455 A12 2.16341 0.00156 0.00000 0.00649 0.00703 2.17044 A13 2.01132 -0.00012 0.00000 0.00092 0.00000 2.01132 A14 2.14935 -0.00009 0.00000 0.00169 0.00213 2.15148 A15 2.12252 0.00021 0.00000 -0.00259 -0.00214 2.12037 A16 2.09540 0.00230 0.00000 0.00979 0.00936 2.10476 A17 2.04105 -0.00161 0.00000 -0.01844 -0.01819 2.02286 A18 2.09463 -0.00087 0.00000 0.00771 0.00788 2.10251 A19 2.08770 0.00156 0.00000 0.00344 0.00328 2.09098 A20 2.09064 -0.00078 0.00000 -0.01038 -0.01029 2.08034 A21 2.09698 -0.00078 0.00000 0.00742 0.00751 2.10449 A22 2.10354 -0.00033 0.00000 -0.00627 -0.00627 2.09727 A23 2.28966 -0.00016 0.00000 -0.00037 -0.00037 2.28929 A24 2.15523 0.00003 0.00000 0.00040 0.00040 2.15563 A25 2.15450 -0.00008 0.00000 -0.00023 -0.00023 2.15427 A26 1.97343 0.00005 0.00000 -0.00016 -0.00016 1.97328 A27 2.15162 0.00000 0.00000 0.00057 0.00057 2.15219 A28 2.15987 -0.00010 0.00000 -0.00148 -0.00148 2.15838 A29 1.97158 0.00010 0.00000 0.00100 0.00099 1.97257 D1 -0.55529 0.00008 0.00000 0.03537 0.03573 -0.51956 D2 2.91111 -0.00014 0.00000 0.04900 0.04919 2.96030 D3 1.19169 -0.00120 0.00000 0.00108 0.00121 1.19290 D4 2.77024 0.00001 0.00000 0.02770 0.02796 2.79820 D5 -0.04655 -0.00022 0.00000 0.04133 0.04142 -0.00513 D6 -1.76597 -0.00127 0.00000 -0.00659 -0.00656 -1.77252 D7 -0.00786 -0.00006 0.00000 0.00425 0.00436 -0.00350 D8 -3.01522 0.00002 0.00000 -0.00041 -0.00048 -3.01570 D9 2.95192 -0.00004 0.00000 0.00988 0.01015 2.96207 D10 -0.05543 0.00004 0.00000 0.00522 0.00530 -0.05013 D11 0.65398 -0.00124 0.00000 -0.08867 -0.08880 0.56519 D12 -2.45587 -0.00093 0.00000 -0.11475 -0.11483 -2.57070 D13 -2.80413 -0.00062 0.00000 -0.09973 -0.09972 -2.90385 D14 0.36919 -0.00031 0.00000 -0.12581 -0.12574 0.24345 D15 -1.08929 -0.00055 0.00000 -0.07527 -0.07511 -1.16441 D16 2.08403 -0.00024 0.00000 -0.10135 -0.10114 1.98289 D17 -1.09012 0.00078 0.00000 0.00523 0.00565 -1.08447 D18 0.99567 -0.00029 0.00000 0.01268 0.01260 1.00827 D19 3.07242 -0.00089 0.00000 -0.00010 -0.00044 3.07199 D20 -0.20432 0.00025 0.00000 0.09140 0.09129 -0.11303 D21 2.93910 0.00014 0.00000 0.08471 0.08454 3.02363 D22 2.90452 -0.00010 0.00000 0.11796 0.11808 3.02261 D23 -0.23525 -0.00021 0.00000 0.11128 0.11134 -0.12391 D24 -0.05645 0.00002 0.00000 0.03236 0.03237 -0.02408 D25 3.07837 0.00016 0.00000 0.03413 0.03413 3.11251 D26 3.11985 0.00042 0.00000 0.00392 0.00392 3.12377 D27 -0.02851 0.00056 0.00000 0.00569 0.00569 -0.02282 D28 -0.32945 -0.00108 0.00000 -0.05994 -0.06009 -0.38955 D29 -3.13009 -0.00031 0.00000 -0.05836 -0.05848 3.09461 D30 2.81035 -0.00096 0.00000 -0.05337 -0.05347 2.75687 D31 0.00971 -0.00020 0.00000 -0.05178 -0.05186 -0.04215 D32 -3.12553 -0.00016 0.00000 0.00164 0.00167 -3.12386 D33 -0.00158 -0.00010 0.00000 0.00905 0.00908 0.00751 D34 0.01799 -0.00028 0.00000 -0.00546 -0.00549 0.01251 D35 -3.14123 -0.00022 0.00000 0.00195 0.00192 -3.13931 D36 0.46085 0.00081 0.00000 0.00889 0.00865 0.46950 D37 -2.81548 0.00072 0.00000 0.01217 0.01218 -2.80330 D38 -3.03219 -0.00010 0.00000 0.00217 0.00193 -3.03027 D39 -0.02533 -0.00019 0.00000 0.00546 0.00545 -0.01988 D40 -1.89009 0.00005 0.00000 0.00634 0.00634 -1.88375 Item Value Threshold Converged? Maximum Force 0.014994 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.251859 0.001800 NO RMS Displacement 0.074495 0.001200 NO Predicted change in Energy=-8.239429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278845 -2.043238 0.903193 2 6 0 -0.898851 -1.596212 -0.263971 3 6 0 -1.635921 -0.303247 -0.244040 4 6 0 -1.079807 0.724086 0.674004 5 6 0 0.027472 0.263519 1.539127 6 6 0 0.188397 -1.074451 1.818043 7 1 0 -0.015774 -3.088088 1.024048 8 1 0 -1.124266 -2.290778 -1.075351 9 1 0 0.474284 1.020707 2.184815 10 1 0 0.779577 -1.395070 2.676861 11 8 0 1.472688 1.640803 -0.708526 12 8 0 0.674162 -0.847584 -1.046217 13 16 0 1.375606 0.257800 -0.379815 14 6 0 -2.720866 -0.125305 -1.009525 15 1 0 -3.104394 -0.876794 -1.684599 16 1 0 -3.305673 0.784280 -1.011850 17 6 0 -1.531346 1.986382 0.726133 18 1 0 -1.117012 2.738020 1.382004 19 1 0 -2.337934 2.359304 0.112961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395174 0.000000 3 C 2.487039 1.488431 0.000000 4 C 2.890008 2.509248 1.485759 0.000000 5 C 2.412337 2.750970 2.503555 1.478725 0.000000 6 C 1.412024 2.406060 2.859209 2.480303 1.376174 7 H 1.084216 2.159748 3.462407 3.973332 3.391231 8 H 2.165791 1.091591 2.214306 3.485918 3.832288 9 H 3.405513 3.838010 3.479247 2.187632 1.090820 10 H 2.164781 3.392060 3.944410 3.458261 2.147328 11 O 4.386076 4.037337 3.695744 3.044173 3.006244 12 O 2.477501 1.909639 2.505249 2.916456 2.887346 13 S 3.110964 2.936654 3.066351 2.712382 2.345173 14 C 3.646974 2.457470 1.339677 2.499761 3.768312 15 H 4.005119 2.720324 2.135551 3.496394 4.636950 16 H 4.563324 3.466822 2.135490 2.792885 4.229483 17 C 4.223498 3.770323 2.488890 1.341639 2.461529 18 H 4.877725 4.641378 3.487490 2.135083 2.730876 19 H 4.924092 4.226008 2.776590 2.138128 3.467190 6 7 8 9 10 6 C 0.000000 7 H 2.174131 0.000000 8 H 3.402097 2.504383 0.000000 9 H 2.146146 4.297643 4.914263 0.000000 10 H 1.090807 2.496134 4.301861 2.484209 0.000000 11 O 3.924991 5.251641 4.726104 3.122939 4.599757 12 O 2.914004 3.127597 2.306079 3.737651 3.764593 13 S 2.831067 3.886096 3.637084 2.823427 3.525691 14 C 4.166513 4.497891 2.691234 4.661130 5.239737 15 H 4.811449 4.665422 2.508274 5.601768 5.863120 16 H 4.865357 5.473897 3.770749 4.956071 5.919917 17 C 3.676749 5.304333 4.658879 2.661359 4.536509 18 H 4.053290 5.940066 5.597093 2.475053 4.728227 19 H 4.591332 5.991376 4.950590 3.740720 5.512511 11 12 13 14 15 11 O 0.000000 12 O 2.635100 0.000000 13 S 1.424841 1.469010 0.000000 14 C 4.560223 3.471203 4.162258 0.000000 15 H 5.314197 3.832214 4.802100 1.080534 0.000000 16 H 4.863986 4.301540 4.753001 1.081365 1.803406 17 C 3.346923 4.004604 3.558299 2.981055 4.060035 18 H 3.504389 4.686269 3.933019 4.060836 5.140099 19 H 3.963827 4.549786 4.295291 2.753161 3.780346 16 17 18 19 16 H 0.000000 17 C 2.759324 0.000000 18 H 3.786538 1.080185 0.000000 19 H 2.163890 1.079646 1.801262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496232 -2.029406 0.563358 2 6 0 -0.998644 -1.326060 -0.531812 3 6 0 -1.450518 0.079819 -0.345418 4 6 0 -0.701303 0.850956 0.680011 5 6 0 0.277686 0.069589 1.465933 6 6 0 0.153903 -1.296250 1.580029 7 1 0 -0.457606 -3.112894 0.554013 8 1 0 -1.356135 -1.855734 -1.416807 9 1 0 0.866300 0.634003 2.190404 10 1 0 0.657322 -1.833763 2.384707 11 8 0 1.998925 1.376951 -0.623479 12 8 0 0.703004 -0.831998 -1.243866 13 16 0 1.612960 0.015014 -0.461216 14 6 0 -2.467437 0.570193 -1.066628 15 1 0 -2.992695 0.001701 -1.820601 16 1 0 -2.850003 1.574955 -0.950669 17 6 0 -0.880602 2.163853 0.890126 18 1 0 -0.325003 2.728402 1.624561 19 1 0 -1.586105 2.767315 0.339004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3127338 1.1018014 0.9289070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6977889232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.003294 0.000543 -0.023528 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.985536078412E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001256004 0.000341141 -0.003398033 2 6 -0.001033098 -0.002333152 0.004954292 3 6 0.000720183 -0.000538650 -0.001583770 4 6 -0.000399455 0.000330344 -0.000124423 5 6 -0.001024649 0.009123449 -0.000797653 6 6 0.001243564 -0.008792655 0.001370404 7 1 -0.000676872 0.000039348 0.000856469 8 1 0.000869829 0.000852111 -0.000728271 9 1 0.000183046 0.000347467 0.000220633 10 1 0.000188110 -0.000304039 0.000121434 11 8 0.000190539 0.000390164 -0.000114887 12 8 0.000986324 -0.000164297 -0.000583149 13 16 0.000974488 0.000571356 -0.001016995 14 6 -0.000436150 0.000186211 0.000430394 15 1 -0.000006391 -0.000008504 -0.000006049 16 1 0.000063604 0.000060200 -0.000086238 17 6 -0.000587736 -0.000147902 0.000494904 18 1 -0.000070738 -0.000005756 0.000073685 19 1 0.000071406 0.000053165 -0.000082744 ------------------------------------------------------------------- Cartesian Forces: Max 0.009123449 RMS 0.001973612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008800475 RMS 0.001275702 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29885 -0.00551 0.00272 0.00953 0.01474 Eigenvalues --- 0.01750 0.01904 0.02081 0.02373 0.02756 Eigenvalues --- 0.03202 0.03492 0.04116 0.04364 0.04507 Eigenvalues --- 0.05419 0.07210 0.07337 0.08478 0.08580 Eigenvalues --- 0.09214 0.09988 0.10469 0.10587 0.10654 Eigenvalues --- 0.12077 0.12977 0.13291 0.14187 0.15344 Eigenvalues --- 0.20631 0.22589 0.23845 0.24822 0.25800 Eigenvalues --- 0.26772 0.26828 0.26964 0.27906 0.28127 Eigenvalues --- 0.28287 0.30993 0.31801 0.37387 0.39635 Eigenvalues --- 0.43925 0.47813 0.57272 0.72200 0.77174 Eigenvalues --- 0.78369 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.72634 -0.37965 0.26574 0.16241 0.14811 A9 R1 D15 D28 D6 1 0.13346 0.13147 0.13104 -0.12422 -0.12275 RFO step: Lambda0=3.950887651D-05 Lambda=-5.51004629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09019640 RMS(Int)= 0.00942952 Iteration 2 RMS(Cart)= 0.01155540 RMS(Int)= 0.00112051 Iteration 3 RMS(Cart)= 0.00010693 RMS(Int)= 0.00111742 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00111742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 -0.00241 0.00000 0.04778 0.04762 2.68411 R2 2.66834 0.00018 0.00000 -0.00884 -0.00951 2.65883 R3 2.04887 -0.00011 0.00000 -0.00215 -0.00215 2.04673 R4 2.81273 0.00068 0.00000 -0.01263 -0.01194 2.80079 R5 2.06281 -0.00018 0.00000 -0.00347 -0.00347 2.05934 R6 3.60870 0.00279 0.00000 0.04573 0.04573 3.65443 R7 2.80768 0.00090 0.00000 0.00213 0.00279 2.81047 R8 2.53162 0.00015 0.00000 -0.00059 -0.00059 2.53103 R9 2.79438 0.00028 0.00000 0.00495 0.00484 2.79922 R10 2.53533 0.00012 0.00000 -0.00099 -0.00099 2.53434 R11 2.60059 0.00880 0.00000 -0.03031 -0.03079 2.56980 R12 2.06135 0.00045 0.00000 0.00327 0.00327 2.06462 R13 2.06133 0.00029 0.00000 0.00040 0.00040 2.06173 R14 2.69256 0.00042 0.00000 0.00698 0.00698 2.69954 R15 2.77603 0.00077 0.00000 -0.01255 -0.01255 2.76347 R16 2.04191 0.00001 0.00000 0.00012 0.00012 2.04203 R17 2.04348 0.00002 0.00000 0.00024 0.00024 2.04373 R18 2.04125 0.00001 0.00000 -0.00029 -0.00029 2.04097 R19 2.04023 0.00001 0.00000 -0.00047 -0.00047 2.03977 A1 2.05922 0.00066 0.00000 -0.00305 -0.00427 2.05495 A2 2.10581 0.00011 0.00000 -0.00596 -0.00584 2.09997 A3 2.10444 -0.00068 0.00000 0.01616 0.01635 2.12079 A4 2.07967 0.00038 0.00000 -0.03390 -0.03409 2.04558 A5 2.10566 -0.00007 0.00000 -0.00748 -0.01126 2.09439 A6 1.67321 0.00128 0.00000 -0.04449 -0.04448 1.62873 A7 2.04927 -0.00040 0.00000 0.07084 0.07059 2.11986 A8 1.64371 0.00073 0.00000 0.05776 0.05751 1.70122 A9 1.68611 -0.00174 0.00000 -0.10002 -0.10113 1.58498 A10 2.00818 0.00123 0.00000 -0.00449 -0.00761 2.00057 A11 2.10455 -0.00013 0.00000 -0.00625 -0.01059 2.09396 A12 2.17044 -0.00110 0.00000 0.00987 0.00517 2.17561 A13 2.01132 -0.00015 0.00000 0.00005 -0.00009 2.01123 A14 2.15148 -0.00001 0.00000 -0.00553 -0.00582 2.14567 A15 2.12037 0.00016 0.00000 0.00567 0.00533 2.12570 A16 2.10476 -0.00177 0.00000 -0.01732 -0.01978 2.08499 A17 2.02286 0.00084 0.00000 -0.00903 -0.00950 2.01336 A18 2.10251 0.00090 0.00000 -0.00166 -0.00278 2.09973 A19 2.09098 -0.00038 0.00000 -0.00538 -0.00664 2.08434 A20 2.08034 -0.00005 0.00000 0.00245 0.00313 2.08347 A21 2.10449 0.00048 0.00000 0.00174 0.00232 2.10681 A22 2.09727 0.00473 0.00000 0.03377 0.03377 2.13103 A23 2.28929 0.00020 0.00000 -0.02102 -0.02102 2.26828 A24 2.15563 0.00000 0.00000 -0.00036 -0.00045 2.15518 A25 2.15427 -0.00001 0.00000 -0.00003 -0.00012 2.15415 A26 1.97328 0.00000 0.00000 0.00050 0.00041 1.97368 A27 2.15219 0.00001 0.00000 -0.00008 -0.00010 2.15209 A28 2.15838 0.00002 0.00000 0.00076 0.00075 2.15913 A29 1.97257 -0.00002 0.00000 -0.00075 -0.00076 1.97181 D1 -0.51956 -0.00027 0.00000 -0.09038 -0.09101 -0.61057 D2 2.96030 0.00011 0.00000 -0.20316 -0.20215 2.75815 D3 1.19290 0.00139 0.00000 -0.05533 -0.05547 1.13744 D4 2.79820 -0.00077 0.00000 -0.13754 -0.13810 2.66010 D5 -0.00513 -0.00039 0.00000 -0.25032 -0.24925 -0.25437 D6 -1.77252 0.00089 0.00000 -0.10249 -0.10256 -1.87508 D7 -0.00350 0.00045 0.00000 0.03858 0.03848 0.03498 D8 -3.01570 -0.00009 0.00000 0.04886 0.04833 -2.96738 D9 2.96207 0.00103 0.00000 0.08337 0.08379 3.04587 D10 -0.05013 0.00049 0.00000 0.09365 0.09365 0.04351 D11 0.56519 0.00037 0.00000 0.03463 0.03410 0.59929 D12 -2.57070 0.00092 0.00000 0.19513 0.19327 -2.37743 D13 -2.90385 0.00007 0.00000 0.12954 0.13090 -2.77295 D14 0.24345 0.00062 0.00000 0.29004 0.29006 0.53351 D15 -1.16441 -0.00159 0.00000 0.05831 0.05942 -1.10498 D16 1.98289 -0.00104 0.00000 0.21881 0.21859 2.20148 D17 -1.08447 -0.00069 0.00000 -0.11375 -0.11132 -1.19579 D18 1.00827 0.00000 0.00000 -0.14528 -0.14461 0.86366 D19 3.07199 -0.00053 0.00000 -0.07788 -0.08097 2.99102 D20 -0.11303 0.00067 0.00000 0.05373 0.05349 -0.05954 D21 3.02363 0.00089 0.00000 0.09514 0.09469 3.11832 D22 3.02261 0.00010 0.00000 -0.11371 -0.11426 2.90835 D23 -0.12391 0.00032 0.00000 -0.07230 -0.07307 -0.19698 D24 -0.02408 -0.00030 0.00000 -0.13702 -0.13699 -0.16108 D25 3.11251 -0.00019 0.00000 -0.11043 -0.11041 3.00210 D26 3.12377 0.00030 0.00000 0.03915 0.03913 -3.12028 D27 -0.02282 0.00040 0.00000 0.06574 0.06571 0.04289 D28 -0.38955 0.00021 0.00000 -0.11575 -0.11622 -0.50577 D29 3.09461 0.00011 0.00000 -0.02827 -0.02897 3.06564 D30 2.75687 -0.00001 0.00000 -0.15631 -0.15686 2.60002 D31 -0.04215 -0.00011 0.00000 -0.06883 -0.06961 -0.11176 D32 -3.12386 -0.00020 0.00000 -0.04755 -0.04750 3.11182 D33 0.00751 -0.00022 0.00000 -0.05735 -0.05731 -0.04980 D34 0.01251 0.00003 0.00000 -0.00364 -0.00368 0.00882 D35 -3.13931 0.00001 0.00000 -0.01344 -0.01349 3.13039 D36 0.46950 -0.00042 0.00000 0.06594 0.06523 0.53473 D37 -2.80330 0.00009 0.00000 0.05556 0.05529 -2.74801 D38 -3.03027 -0.00035 0.00000 -0.02715 -0.02793 -3.05819 D39 -0.01988 0.00015 0.00000 -0.03753 -0.03786 -0.05774 D40 -1.88375 -0.00029 0.00000 0.15830 0.15830 -1.72545 Item Value Threshold Converged? Maximum Force 0.008800 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.376497 0.001800 NO RMS Displacement 0.095511 0.001200 NO Predicted change in Energy=-1.852109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342371 -2.016776 0.907428 2 6 0 -0.882768 -1.564916 -0.325961 3 6 0 -1.601842 -0.268960 -0.316380 4 6 0 -1.050525 0.738658 0.628409 5 6 0 0.076360 0.268087 1.466799 6 6 0 0.160919 -1.048692 1.795763 7 1 0 -0.215007 -3.076185 1.093156 8 1 0 -0.950202 -2.246487 -1.173590 9 1 0 0.531240 1.026830 2.107940 10 1 0 0.727359 -1.368974 2.671483 11 8 0 1.506404 1.618842 -0.775280 12 8 0 0.820493 -0.902800 -0.958604 13 16 0 1.477900 0.254503 -0.352813 14 6 0 -2.763152 -0.143177 -0.971694 15 1 0 -3.155194 -0.896442 -1.639963 16 1 0 -3.395366 0.731430 -0.900996 17 6 0 -1.556070 1.974555 0.753192 18 1 0 -1.177494 2.701991 1.456034 19 1 0 -2.369188 2.352649 0.152371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420371 0.000000 3 C 2.477668 1.482114 0.000000 4 C 2.858627 2.499083 1.487236 0.000000 5 C 2.389316 2.737483 2.506893 1.481285 0.000000 6 C 1.406992 2.420223 2.859451 2.454573 1.359880 7 H 1.083081 2.178011 3.433747 3.932824 3.377671 8 H 2.180106 1.089753 2.251679 3.488317 3.787950 9 H 3.386438 3.826282 3.479431 2.184956 1.092551 10 H 2.162374 3.408163 3.944938 3.431783 2.134252 11 O 4.412165 4.005789 3.665458 3.046794 2.982698 12 O 2.464807 1.933839 2.584939 2.951898 2.794154 13 S 3.171798 2.980564 3.124125 2.755020 2.296843 14 C 3.591888 2.444209 1.339365 2.504207 3.765397 15 H 3.956807 2.708760 2.135066 3.499814 4.631527 16 H 4.488186 3.452103 2.135248 2.799538 4.227768 17 C 4.174635 3.761085 2.485848 1.341115 2.467002 18 H 4.823398 4.633451 3.485409 2.134423 2.737911 19 H 4.875446 4.217293 2.771530 2.137862 3.471862 6 7 8 9 10 6 C 0.000000 7 H 2.178465 0.000000 8 H 3.389153 2.523300 0.000000 9 H 2.131287 4.292017 4.865975 0.000000 10 H 1.091019 2.508734 4.285887 2.468992 0.000000 11 O 3.941616 5.338314 4.597210 3.100707 4.627541 12 O 2.835994 3.163160 2.233176 3.634671 3.661083 13 S 2.837100 4.006276 3.581105 2.747355 3.513596 14 C 4.126617 4.399907 2.784145 4.658978 5.192205 15 H 4.777447 4.567922 2.627187 5.597816 5.821175 16 H 4.805050 5.346892 3.862787 4.955723 5.845611 17 C 3.629742 5.236793 4.679397 2.662778 4.480299 18 H 3.996797 5.869019 5.608389 2.480104 4.656022 19 H 4.546570 5.915895 4.992369 3.740926 5.457564 11 12 13 14 15 11 O 0.000000 12 O 2.619688 0.000000 13 S 1.428535 1.462368 0.000000 14 C 4.623030 3.663292 4.304380 0.000000 15 H 5.367013 4.033655 4.944390 1.080597 0.000000 16 H 4.983037 4.521890 4.927138 1.081494 1.803808 17 C 3.441149 4.105785 3.658798 2.986145 4.065343 18 H 3.654488 4.776709 4.038966 4.062408 5.142492 19 H 4.052064 4.691085 4.411067 2.765479 3.793002 16 17 18 19 16 H 0.000000 17 C 2.768521 0.000000 18 H 3.789151 1.080033 0.000000 19 H 2.188830 1.079398 1.800475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495475 -1.997319 0.614420 2 6 0 -0.921112 -1.350205 -0.576181 3 6 0 -1.431055 0.035593 -0.448969 4 6 0 -0.759998 0.849006 0.599799 5 6 0 0.254099 0.129291 1.404673 6 6 0 0.123786 -1.209820 1.602341 7 1 0 -0.539289 -3.076446 0.695839 8 1 0 -1.066919 -1.928380 -1.488331 9 1 0 0.800819 0.742294 2.125085 10 1 0 0.606543 -1.697425 2.450580 11 8 0 1.944433 1.447348 -0.669451 12 8 0 0.882782 -0.906094 -1.113269 13 16 0 1.692227 0.070274 -0.385242 14 6 0 -2.538128 0.404264 -1.106517 15 1 0 -3.021110 -0.210618 -1.852398 16 1 0 -3.029351 1.356410 -0.959045 17 6 0 -1.071933 2.131222 0.838979 18 1 0 -0.607311 2.719517 1.616479 19 1 0 -1.797834 2.688036 0.266155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418869 1.0736516 0.9043471 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2242565786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 0.017266 0.017862 -0.023223 Ang= 3.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138731478331E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010724218 0.001708533 -0.017882695 2 6 0.021548986 -0.006854585 0.018076106 3 6 -0.002805563 -0.004940553 0.004557063 4 6 -0.000843968 0.002429082 -0.003117178 5 6 -0.003192049 0.035768478 -0.002985919 6 6 0.001609495 -0.031696909 0.006141215 7 1 0.002044834 0.000788277 -0.000826602 8 1 -0.006271913 0.001151053 0.000794446 9 1 0.000717740 0.001306164 0.000086969 10 1 0.000168988 -0.001404315 0.000738752 11 8 0.000513151 -0.000397441 0.000411810 12 8 -0.006003345 -0.005606058 -0.006220510 13 16 0.000620372 0.005259763 0.004054865 14 6 0.001546120 0.002427363 -0.003417200 15 1 -0.000372359 -0.000356921 0.000574086 16 1 0.000392520 0.000373091 -0.000576770 17 6 0.001173640 0.000143136 -0.000440980 18 1 0.000185755 0.000080415 -0.000204824 19 1 -0.000308187 -0.000178569 0.000237367 ------------------------------------------------------------------- Cartesian Forces: Max 0.035768478 RMS 0.008287078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033986766 RMS 0.004650826 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29705 0.00246 0.00715 0.01053 0.01482 Eigenvalues --- 0.01702 0.01901 0.02073 0.02376 0.02764 Eigenvalues --- 0.03144 0.03495 0.04334 0.04454 0.04773 Eigenvalues --- 0.05508 0.07318 0.07524 0.08480 0.08580 Eigenvalues --- 0.09214 0.10002 0.10511 0.10592 0.10661 Eigenvalues --- 0.12156 0.12948 0.13324 0.14143 0.15262 Eigenvalues --- 0.20738 0.22650 0.23953 0.25529 0.25805 Eigenvalues --- 0.26792 0.26851 0.26978 0.27909 0.28125 Eigenvalues --- 0.28360 0.31025 0.32177 0.38027 0.40947 Eigenvalues --- 0.44061 0.48387 0.57638 0.72505 0.77173 Eigenvalues --- 0.78382 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 -0.71691 -0.37343 0.26549 0.15794 0.15369 D28 R1 A9 D15 D6 1 -0.14995 0.13711 0.12815 0.12772 -0.12494 RFO step: Lambda0=2.224355592D-04 Lambda=-7.59188033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04775453 RMS(Int)= 0.00170700 Iteration 2 RMS(Cart)= 0.00210328 RMS(Int)= 0.00049243 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00049242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68411 -0.01786 0.00000 -0.07044 -0.07065 2.61346 R2 2.65883 0.00267 0.00000 0.00848 0.00818 2.66701 R3 2.04673 -0.00067 0.00000 0.00254 0.00254 2.04927 R4 2.80079 0.00311 0.00000 0.01767 0.01779 2.81858 R5 2.05934 -0.00095 0.00000 0.00340 0.00340 2.06274 R6 3.65443 -0.00397 0.00000 -0.00672 -0.00672 3.64771 R7 2.81047 0.00181 0.00000 -0.00211 -0.00181 2.80865 R8 2.53103 0.00054 0.00000 0.00063 0.00063 2.53166 R9 2.79922 -0.00073 0.00000 -0.00833 -0.00819 2.79103 R10 2.53434 -0.00039 0.00000 0.00002 0.00002 2.53436 R11 2.56980 0.03399 0.00000 0.06624 0.06616 2.63596 R12 2.06462 0.00126 0.00000 -0.00479 -0.00479 2.05983 R13 2.06173 0.00109 0.00000 -0.00154 -0.00154 2.06018 R14 2.69954 -0.00049 0.00000 -0.00361 -0.00361 2.69593 R15 2.76347 0.00621 0.00000 0.01978 0.01978 2.78325 R16 2.04203 0.00003 0.00000 -0.00017 -0.00017 2.04187 R17 2.04373 0.00003 0.00000 0.00002 0.00002 2.04375 R18 2.04097 -0.00001 0.00000 -0.00005 -0.00005 2.04092 R19 2.03977 0.00004 0.00000 0.00017 0.00017 2.03994 A1 2.05495 0.00153 0.00000 -0.00188 -0.00234 2.05261 A2 2.09997 -0.00052 0.00000 0.01471 0.01477 2.11474 A3 2.12079 -0.00094 0.00000 -0.01557 -0.01540 2.10540 A4 2.04558 0.00396 0.00000 0.02442 0.02470 2.07028 A5 2.09439 0.00038 0.00000 0.05472 0.05361 2.14800 A6 1.62873 0.00402 0.00000 0.04538 0.04491 1.67364 A7 2.11986 -0.00478 0.00000 -0.08730 -0.08712 2.03273 A8 1.70122 -0.00366 0.00000 -0.03997 -0.04064 1.66059 A9 1.58498 0.00155 0.00000 0.03211 0.02952 1.61450 A10 2.00057 0.00481 0.00000 0.01473 0.01419 2.01476 A11 2.09396 -0.00128 0.00000 0.00510 0.00439 2.09835 A12 2.17561 -0.00326 0.00000 -0.00952 -0.01030 2.16531 A13 2.01123 -0.00210 0.00000 -0.00966 -0.00946 2.00177 A14 2.14567 0.00145 0.00000 0.00747 0.00738 2.15304 A15 2.12570 0.00066 0.00000 0.00238 0.00226 2.12796 A16 2.08499 -0.00563 0.00000 -0.00257 -0.00301 2.08197 A17 2.01336 0.00211 0.00000 0.01668 0.01672 2.03008 A18 2.09973 0.00427 0.00000 0.00117 0.00083 2.10056 A19 2.08434 -0.00166 0.00000 0.00689 0.00664 2.09098 A20 2.08347 -0.00029 0.00000 -0.00150 -0.00134 2.08213 A21 2.10681 0.00193 0.00000 -0.00477 -0.00464 2.10216 A22 2.13103 -0.00659 0.00000 -0.02354 -0.02354 2.10749 A23 2.26828 0.00142 0.00000 0.01094 0.01094 2.27922 A24 2.15518 0.00002 0.00000 0.00139 0.00138 2.15656 A25 2.15415 -0.00006 0.00000 -0.00102 -0.00103 2.15312 A26 1.97368 0.00004 0.00000 -0.00024 -0.00025 1.97343 A27 2.15209 0.00003 0.00000 -0.00035 -0.00035 2.15174 A28 2.15913 -0.00007 0.00000 -0.00066 -0.00066 2.15847 A29 1.97181 0.00004 0.00000 0.00104 0.00104 1.97285 D1 -0.61057 0.00119 0.00000 0.04183 0.04151 -0.56906 D2 2.75815 0.00394 0.00000 0.09265 0.09397 2.85212 D3 1.13744 -0.00022 0.00000 0.02434 0.02398 1.16142 D4 2.66010 0.00071 0.00000 0.06657 0.06625 2.72634 D5 -0.25437 0.00346 0.00000 0.11739 0.11871 -0.13567 D6 -1.87508 -0.00071 0.00000 0.04908 0.04871 -1.82637 D7 0.03498 -0.00071 0.00000 -0.02083 -0.02077 0.01421 D8 -2.96738 -0.00073 0.00000 -0.02549 -0.02579 -2.99317 D9 3.04587 -0.00018 0.00000 -0.04350 -0.04301 3.00286 D10 0.04351 -0.00020 0.00000 -0.04816 -0.04803 -0.00452 D11 0.59929 0.00263 0.00000 -0.01129 -0.01167 0.58761 D12 -2.37743 0.00120 0.00000 -0.07493 -0.07602 -2.45346 D13 -2.77295 0.00058 0.00000 -0.04296 -0.04231 -2.81526 D14 0.53351 -0.00086 0.00000 -0.10661 -0.10666 0.42685 D15 -1.10498 -0.00080 0.00000 -0.04662 -0.04552 -1.15050 D16 2.20148 -0.00223 0.00000 -0.11026 -0.10987 2.09161 D17 -1.19579 -0.00051 0.00000 0.02919 0.03004 -1.16575 D18 0.86366 0.00374 0.00000 0.05678 0.05664 0.92030 D19 2.99102 -0.00121 0.00000 -0.03037 -0.03109 2.95994 D20 -0.05954 0.00092 0.00000 -0.01110 -0.01130 -0.07084 D21 3.11832 0.00081 0.00000 -0.01697 -0.01729 3.10103 D22 2.90835 0.00271 0.00000 0.05769 0.05755 2.96590 D23 -0.19698 0.00259 0.00000 0.05182 0.05156 -0.14542 D24 -0.16108 0.00186 0.00000 0.05511 0.05499 -0.10609 D25 3.00210 0.00188 0.00000 0.04739 0.04727 3.04937 D26 -3.12028 -0.00055 0.00000 -0.01790 -0.01778 -3.13807 D27 0.04289 -0.00053 0.00000 -0.02562 -0.02550 0.01739 D28 -0.50577 0.00397 0.00000 0.04591 0.04544 -0.46033 D29 3.06564 0.00102 0.00000 0.00906 0.00859 3.07423 D30 2.60002 0.00411 0.00000 0.05184 0.05146 2.65147 D31 -0.11176 0.00116 0.00000 0.01498 0.01460 -0.09716 D32 3.11182 0.00028 0.00000 0.01461 0.01470 3.12652 D33 -0.04980 0.00039 0.00000 0.01682 0.01691 -0.03290 D34 0.00882 0.00021 0.00000 0.00859 0.00851 0.01733 D35 3.13039 0.00032 0.00000 0.01080 0.01072 3.14111 D36 0.53473 -0.00134 0.00000 -0.01890 -0.01925 0.51548 D37 -2.74801 -0.00150 0.00000 -0.01390 -0.01388 -2.76189 D38 -3.05819 0.00106 0.00000 0.02357 0.02300 -3.03520 D39 -0.05774 0.00090 0.00000 0.02857 0.02836 -0.02938 D40 -1.72545 -0.00056 0.00000 -0.05357 -0.05357 -1.77902 Item Value Threshold Converged? Maximum Force 0.033987 0.000450 NO RMS Force 0.004651 0.000300 NO Maximum Displacement 0.173662 0.001800 NO RMS Displacement 0.047674 0.001200 NO Predicted change in Energy=-4.161732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324896 -2.044361 0.907896 2 6 0 -0.878651 -1.593092 -0.276317 3 6 0 -1.597706 -0.286332 -0.276429 4 6 0 -1.053910 0.741636 0.649090 5 6 0 0.061964 0.278540 1.498649 6 6 0 0.164442 -1.076947 1.811490 7 1 0 -0.139293 -3.099741 1.074339 8 1 0 -1.042100 -2.238378 -1.141405 9 1 0 0.523890 1.028492 2.140776 10 1 0 0.730073 -1.400981 2.685335 11 8 0 1.448536 1.645107 -0.771773 12 8 0 0.762960 -0.887404 -1.006462 13 16 0 1.426196 0.271900 -0.385682 14 6 0 -2.723742 -0.136206 -0.986567 15 1 0 -3.113486 -0.890454 -1.654930 16 1 0 -3.329754 0.759124 -0.958451 17 6 0 -1.548907 1.984464 0.743847 18 1 0 -1.161475 2.726331 1.426448 19 1 0 -2.362644 2.352436 0.137442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382985 0.000000 3 C 2.472516 1.491530 0.000000 4 C 2.891405 2.517548 1.486276 0.000000 5 C 2.427862 2.745590 2.494892 1.476951 0.000000 6 C 1.411320 2.390269 2.844230 2.478468 1.394889 7 H 1.084426 2.154278 3.444824 3.971592 3.410766 8 H 2.179830 1.091553 2.206211 3.476564 3.811000 9 H 3.418019 3.831730 3.474595 2.190175 1.090014 10 H 2.164760 3.375837 3.928490 3.452491 2.162263 11 O 4.424762 4.018359 3.640798 3.016181 2.990804 12 O 2.487317 1.930283 2.543026 2.948838 2.850685 13 S 3.178794 2.966896 3.076937 2.728064 2.326344 14 C 3.603402 2.455877 1.339698 2.496861 3.756124 15 H 3.959270 2.718228 2.136076 3.494865 4.625483 16 H 4.513530 3.464986 2.134976 2.786388 4.215691 17 C 4.213852 3.780064 2.489952 1.341127 2.464713 18 H 4.871166 4.651538 3.488011 2.134214 2.737462 19 H 4.906917 4.235637 2.778401 2.137579 3.468812 6 7 8 9 10 6 C 0.000000 7 H 2.174245 0.000000 8 H 3.394740 2.542938 0.000000 9 H 2.161135 4.315021 4.888504 0.000000 10 H 1.090202 2.497376 4.299508 2.498278 0.000000 11 O 3.966324 5.333190 4.628321 3.117390 4.663307 12 O 2.887041 3.168317 2.258668 3.692278 3.727494 13 S 2.870362 3.993793 3.600708 2.787396 3.565706 14 C 4.129858 4.439510 2.696483 4.656598 5.197244 15 H 4.774481 4.601705 2.524133 5.596449 5.819921 16 H 4.822151 5.403898 3.775162 4.952609 5.867318 17 C 3.667106 5.286339 4.652250 2.676150 4.519332 18 H 4.046138 5.925534 5.590747 2.496673 4.711417 19 H 4.577037 5.962155 4.945185 3.754764 5.490427 11 12 13 14 15 11 O 0.000000 12 O 2.634142 0.000000 13 S 1.426626 1.472833 0.000000 14 C 4.541709 3.566761 4.213027 0.000000 15 H 5.293495 3.930313 4.854974 1.080510 0.000000 16 H 4.863319 4.411765 4.815030 1.081507 1.803597 17 C 3.375934 4.081169 3.613855 2.978559 4.057980 18 H 3.579578 4.762518 4.000510 4.056776 5.136767 19 H 3.981467 4.644834 4.354032 2.754474 3.780568 16 17 18 19 16 H 0.000000 17 C 2.751489 0.000000 18 H 3.776119 1.080006 0.000000 19 H 2.162157 1.079490 1.801150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570832 -2.019238 0.567118 2 6 0 -0.972908 -1.329813 -0.562341 3 6 0 -1.412349 0.087907 -0.415290 4 6 0 -0.710400 0.867945 0.637243 5 6 0 0.253038 0.090182 1.442387 6 6 0 0.066489 -1.284312 1.589628 7 1 0 -0.609379 -3.102247 0.606950 8 1 0 -1.227812 -1.823164 -1.502084 9 1 0 0.830300 0.649681 2.178499 10 1 0 0.518629 -1.816618 2.426742 11 8 0 1.979122 1.395841 -0.621782 12 8 0 0.805989 -0.897063 -1.174098 13 16 0 1.663853 0.021313 -0.406054 14 6 0 -2.454711 0.547488 -1.120314 15 1 0 -2.961136 -0.027990 -1.881800 16 1 0 -2.867864 1.538884 -0.993447 17 6 0 -0.947414 2.166492 0.874352 18 1 0 -0.446339 2.728765 1.648423 19 1 0 -1.644409 2.761556 0.303918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3143065 1.0937082 0.9162930 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2757351263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.012356 -0.001384 0.021469 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104612730178E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003231373 -0.002345707 0.006505895 2 6 -0.002064753 0.006934748 -0.010590150 3 6 -0.002641401 -0.002389334 0.002329603 4 6 -0.000294972 -0.000834635 -0.000819301 5 6 0.000772040 -0.006134039 0.003444605 6 6 0.000558882 0.006478294 -0.001221830 7 1 0.001009778 -0.000125104 0.000122464 8 1 -0.001209968 -0.002344507 0.001879954 9 1 0.000199674 -0.000311278 0.000071153 10 1 0.000081418 0.000329429 -0.000227570 11 8 0.000461523 -0.000199580 -0.000353409 12 8 0.000512583 0.002649863 -0.000274122 13 16 -0.002486544 -0.002845507 0.001269116 14 6 0.001405813 0.000882340 -0.001939531 15 1 -0.000317022 -0.000204733 0.000427861 16 1 0.000236189 0.000183133 -0.000404416 17 6 0.000587490 0.000281130 -0.000239797 18 1 0.000085150 0.000031119 -0.000073441 19 1 -0.000127255 -0.000035631 0.000092915 ------------------------------------------------------------------- Cartesian Forces: Max 0.010590150 RMS 0.002579621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008302051 RMS 0.001482933 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29119 -0.00107 0.00611 0.01122 0.01419 Eigenvalues --- 0.01763 0.01913 0.02049 0.02404 0.02772 Eigenvalues --- 0.02863 0.03534 0.04352 0.04488 0.05320 Eigenvalues --- 0.05804 0.07340 0.07455 0.08479 0.08580 Eigenvalues --- 0.09290 0.10042 0.10491 0.10589 0.10658 Eigenvalues --- 0.12082 0.13065 0.13368 0.14201 0.15325 Eigenvalues --- 0.20489 0.22650 0.24015 0.25782 0.25932 Eigenvalues --- 0.26799 0.26861 0.26980 0.27909 0.28131 Eigenvalues --- 0.28417 0.31036 0.32203 0.38336 0.42478 Eigenvalues --- 0.45054 0.48891 0.59110 0.72428 0.77174 Eigenvalues --- 0.78384 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.72129 -0.36974 0.27484 0.16369 0.16166 D28 D15 A9 R1 D6 1 -0.13998 0.13321 0.12677 0.12451 -0.11242 RFO step: Lambda0=1.694432502D-05 Lambda=-4.04464774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12207203 RMS(Int)= 0.03476741 Iteration 2 RMS(Cart)= 0.05214375 RMS(Int)= 0.00175120 Iteration 3 RMS(Cart)= 0.00189504 RMS(Int)= 0.00133954 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00133954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 0.00830 0.00000 0.06250 0.06218 2.67564 R2 2.66701 0.00050 0.00000 -0.00296 -0.00350 2.66351 R3 2.04927 0.00031 0.00000 0.00082 0.00082 2.05009 R4 2.81858 -0.00176 0.00000 -0.02154 -0.02151 2.79707 R5 2.06274 0.00008 0.00000 -0.00116 -0.00116 2.06157 R6 3.64771 -0.00167 0.00000 -0.04143 -0.04143 3.60628 R7 2.80865 0.00067 0.00000 0.00517 0.00570 2.81435 R8 2.53166 0.00000 0.00000 0.00152 0.00152 2.53319 R9 2.79103 0.00188 0.00000 0.01578 0.01622 2.80725 R10 2.53436 0.00004 0.00000 0.00063 0.00063 2.53499 R11 2.63596 -0.00655 0.00000 -0.03170 -0.03190 2.60406 R12 2.05983 -0.00009 0.00000 0.00173 0.00173 2.06156 R13 2.06018 -0.00024 0.00000 0.00047 0.00047 2.06065 R14 2.69593 -0.00009 0.00000 0.00142 0.00142 2.69735 R15 2.78325 -0.00292 0.00000 -0.00204 -0.00204 2.78121 R16 2.04187 -0.00001 0.00000 0.00063 0.00063 2.04250 R17 2.04375 0.00001 0.00000 0.00048 0.00048 2.04424 R18 2.04092 0.00001 0.00000 0.00047 0.00047 2.04139 R19 2.03994 0.00003 0.00000 0.00063 0.00063 2.04057 A1 2.05261 -0.00048 0.00000 0.01374 0.01150 2.06411 A2 2.11474 0.00077 0.00000 -0.00690 -0.00786 2.10688 A3 2.10540 -0.00033 0.00000 -0.01946 -0.01998 2.08542 A4 2.07028 -0.00035 0.00000 0.03552 0.03462 2.10491 A5 2.14800 -0.00082 0.00000 -0.06561 -0.06555 2.08245 A6 1.67364 -0.00186 0.00000 -0.03530 -0.03399 1.63965 A7 2.03273 0.00122 0.00000 0.01687 0.01670 2.04944 A8 1.66059 -0.00005 0.00000 -0.03385 -0.03370 1.62689 A9 1.61450 0.00181 0.00000 0.11660 0.11689 1.73139 A10 2.01476 -0.00159 0.00000 -0.00568 -0.01205 2.00272 A11 2.09835 0.00095 0.00000 0.02412 0.01734 2.11569 A12 2.16531 0.00073 0.00000 0.00097 -0.00562 2.15968 A13 2.00177 0.00155 0.00000 0.02417 0.02467 2.02644 A14 2.15304 -0.00041 0.00000 -0.00140 -0.00164 2.15140 A15 2.12796 -0.00113 0.00000 -0.02276 -0.02302 2.10494 A16 2.08197 0.00115 0.00000 0.00938 0.00855 2.09052 A17 2.03008 -0.00001 0.00000 0.00529 0.00517 2.03525 A18 2.10056 -0.00090 0.00000 0.00242 0.00217 2.10273 A19 2.09098 0.00025 0.00000 -0.00098 -0.00191 2.08907 A20 2.08213 0.00021 0.00000 0.00081 0.00115 2.08328 A21 2.10216 -0.00046 0.00000 0.00289 0.00329 2.10546 A22 2.10749 -0.00440 0.00000 -0.04277 -0.04277 2.06473 A23 2.27922 -0.00014 0.00000 0.00034 0.00034 2.27956 A24 2.15656 0.00001 0.00000 -0.00142 -0.00152 2.15504 A25 2.15312 0.00003 0.00000 0.00205 0.00196 2.15507 A26 1.97343 -0.00004 0.00000 -0.00034 -0.00044 1.97300 A27 2.15174 -0.00002 0.00000 -0.00040 -0.00041 2.15133 A28 2.15847 0.00001 0.00000 0.00130 0.00129 2.15976 A29 1.97285 0.00001 0.00000 -0.00081 -0.00081 1.97204 D1 -0.56906 0.00034 0.00000 0.10833 0.10974 -0.45932 D2 2.85212 -0.00005 0.00000 0.16117 0.16086 3.01297 D3 1.16142 -0.00084 0.00000 0.05597 0.05634 1.21775 D4 2.72634 0.00071 0.00000 0.20233 0.20372 2.93007 D5 -0.13567 0.00033 0.00000 0.25516 0.25485 0.11918 D6 -1.82637 -0.00047 0.00000 0.14996 0.15032 -1.67604 D7 0.01421 -0.00023 0.00000 -0.02322 -0.02276 -0.00855 D8 -2.99317 -0.00014 0.00000 -0.04638 -0.04641 -3.03958 D9 3.00286 -0.00050 0.00000 -0.11554 -0.11449 2.88837 D10 -0.00452 -0.00041 0.00000 -0.13870 -0.13814 -0.14265 D11 0.58761 -0.00101 0.00000 -0.16357 -0.16288 0.42473 D12 -2.45346 -0.00202 0.00000 -0.36774 -0.36784 -2.82129 D13 -2.81526 -0.00095 0.00000 -0.22645 -0.22624 -3.04150 D14 0.42685 -0.00197 0.00000 -0.43062 -0.43120 -0.00434 D15 -1.15050 0.00123 0.00000 -0.11011 -0.10907 -1.25958 D16 2.09161 0.00021 0.00000 -0.31428 -0.31403 1.77758 D17 -1.16575 0.00085 0.00000 0.05133 0.05082 -1.11493 D18 0.92030 0.00018 0.00000 0.07605 0.07652 0.99682 D19 2.95994 0.00163 0.00000 0.10421 0.10425 3.06418 D20 -0.07084 -0.00071 0.00000 0.10722 0.10826 0.03742 D21 3.10103 -0.00091 0.00000 0.10736 0.10829 -3.07386 D22 2.96590 0.00036 0.00000 0.32168 0.32053 -2.99676 D23 -0.14542 0.00015 0.00000 0.32182 0.32056 0.17514 D24 -0.10609 0.00097 0.00000 0.17304 0.17368 0.06759 D25 3.04937 0.00091 0.00000 0.14516 0.14581 -3.08801 D26 -3.13807 0.00000 0.00000 -0.04938 -0.05002 3.09509 D27 0.01739 -0.00006 0.00000 -0.07725 -0.07790 -0.06051 D28 -0.46033 0.00009 0.00000 -0.02800 -0.02842 -0.48875 D29 3.07423 -0.00035 0.00000 -0.07382 -0.07405 3.00018 D30 2.65147 0.00031 0.00000 -0.02774 -0.02807 2.62340 D31 -0.09716 -0.00013 0.00000 -0.07356 -0.07369 -0.17085 D32 3.12652 0.00023 0.00000 0.03031 0.03037 -3.12630 D33 -0.03290 0.00027 0.00000 0.03648 0.03654 0.00365 D34 0.01733 -0.00004 0.00000 0.02964 0.02958 0.04691 D35 3.14111 0.00000 0.00000 0.03581 0.03575 -3.10633 D36 0.51548 -0.00074 0.00000 -0.02971 -0.02985 0.48564 D37 -2.76189 -0.00078 0.00000 -0.00645 -0.00606 -2.76795 D38 -3.03520 -0.00006 0.00000 0.01873 0.01832 -3.01687 D39 -0.02938 -0.00010 0.00000 0.04199 0.04210 0.01272 D40 -1.77902 -0.00124 0.00000 -0.08778 -0.08778 -1.86680 Item Value Threshold Converged? Maximum Force 0.008302 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.537973 0.001800 NO RMS Displacement 0.168399 0.001200 NO Predicted change in Energy=-4.199379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271605 -2.029796 0.965631 2 6 0 -0.967854 -1.615253 -0.195458 3 6 0 -1.648390 -0.301493 -0.237185 4 6 0 -1.100133 0.714782 0.703341 5 6 0 0.073461 0.292703 1.510393 6 6 0 0.245974 -1.038195 1.823212 7 1 0 0.059058 -3.057090 1.076293 8 1 0 -1.269825 -2.361162 -0.932058 9 1 0 0.565774 1.067858 2.099365 10 1 0 0.866469 -1.334114 2.669673 11 8 0 1.386311 1.552539 -0.835399 12 8 0 0.599450 -0.951327 -1.058359 13 16 0 1.307665 0.182483 -0.442758 14 6 0 -2.595356 -0.038163 -1.148702 15 1 0 -2.960611 -0.768386 -1.856928 16 1 0 -3.081719 0.923473 -1.243134 17 6 0 -1.634153 1.935215 0.861076 18 1 0 -1.228328 2.677166 1.533214 19 1 0 -2.504690 2.282898 0.325077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415887 0.000000 3 C 2.515817 1.480147 0.000000 4 C 2.878882 2.500879 1.489291 0.000000 5 C 2.410360 2.763071 2.524256 1.485533 0.000000 6 C 1.409470 2.425160 2.894232 2.477709 1.378008 7 H 1.084859 2.179632 3.497702 3.963564 3.377834 8 H 2.169671 1.090938 2.206445 3.487801 3.848764 9 H 3.403236 3.849326 3.498158 2.201998 1.090928 10 H 2.164011 3.413614 3.980031 3.454267 2.149261 11 O 4.338838 3.998314 3.606203 3.041703 2.968754 12 O 2.453236 1.908360 2.479797 2.961095 2.902200 13 S 3.061344 2.910498 3.002458 2.719260 2.313051 14 C 3.719788 2.458587 1.340504 2.496533 3.781910 15 H 4.097408 2.729239 2.136231 3.495160 4.655144 16 H 4.636505 3.465715 2.137033 2.785498 4.234967 17 C 4.193898 3.763780 2.491835 1.341460 2.456706 18 H 4.836627 4.634762 3.490441 2.134497 2.716771 19 H 4.898602 4.222369 2.780012 2.138890 3.465936 6 7 8 9 10 6 C 0.000000 7 H 2.160732 0.000000 8 H 3.411657 2.506735 0.000000 9 H 2.148021 4.280027 4.931240 0.000000 10 H 1.090449 2.481818 4.311734 2.486994 0.000000 11 O 3.883359 5.163802 4.730904 3.085617 4.570397 12 O 2.904469 3.046802 2.344734 3.748261 3.757133 13 S 2.784216 3.789640 3.654176 2.792253 3.490265 14 C 4.231488 4.594609 2.683336 4.665401 5.314481 15 H 4.888601 4.791697 2.500216 5.608872 5.954554 16 H 4.931953 5.575761 3.764114 4.949480 5.999579 17 C 3.647157 5.276021 4.669788 2.669334 4.495848 18 H 4.007690 5.894730 5.609282 2.475723 4.665842 19 H 4.565109 5.970980 4.967150 3.748622 5.472168 11 12 13 14 15 11 O 0.000000 12 O 2.634047 0.000000 13 S 1.427377 1.471754 0.000000 14 C 4.299089 3.323976 3.972483 0.000000 15 H 5.032489 3.653111 4.595891 1.080843 0.000000 16 H 4.530482 4.135217 4.522871 1.081763 1.803829 17 C 3.485350 4.123752 3.664197 2.976128 4.056661 18 H 3.702898 4.819023 4.069296 4.053943 5.134755 19 H 4.125532 4.691459 4.419883 2.750921 3.778803 16 17 18 19 16 H 0.000000 17 C 2.747139 0.000000 18 H 3.770757 1.080257 0.000000 19 H 2.154132 1.079821 1.801150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021679 -2.070891 0.611178 2 6 0 -0.682445 -1.527628 -0.490554 3 6 0 -1.408513 -0.244217 -0.362038 4 6 0 -0.901402 0.654122 0.712119 5 6 0 0.281939 0.167398 1.466846 6 6 0 0.499447 -1.186853 1.599519 7 1 0 0.387653 -3.091844 0.585975 8 1 0 -0.954031 -2.177313 -1.323799 9 1 0 0.743514 0.872434 2.159663 10 1 0 1.125389 -1.572821 2.404692 11 8 0 1.562310 1.775952 -0.674814 12 8 0 0.865177 -0.700385 -1.240469 13 16 0 1.529764 0.363598 -0.470844 14 6 0 -2.359225 0.107110 -1.239344 15 1 0 -2.694759 -0.533023 -2.043004 16 1 0 -2.878580 1.055544 -1.208462 17 6 0 -1.478840 1.823227 1.027196 18 1 0 -1.102980 2.481222 1.797083 19 1 0 -2.358161 2.210082 0.534092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2765957 1.1177901 0.9652992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1378839991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993036 -0.003277 -0.012793 -0.117066 Ang= -13.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118393749407E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006048299 0.006607216 -0.014961398 2 6 0.009858907 -0.011271723 0.018717109 3 6 0.005519162 0.005168170 -0.001361492 4 6 -0.000990387 0.000257650 0.004274310 5 6 -0.002898100 0.008217908 -0.006823409 6 6 -0.001657982 -0.010930556 0.001411442 7 1 -0.004775681 -0.000532471 0.000967579 8 1 0.002246917 0.001048927 -0.001915296 9 1 -0.001343599 0.000671600 0.000167082 10 1 0.001013007 -0.000294672 -0.000283835 11 8 -0.000203801 0.000071610 -0.000124977 12 8 -0.002648318 -0.001697544 0.000547043 13 16 0.004419883 0.003873998 -0.002090939 14 6 -0.002582195 -0.001032500 0.002005859 15 1 0.000147843 -0.000062115 -0.000095912 16 1 0.000038554 0.000007592 0.000107459 17 6 -0.000093119 -0.000010237 -0.000594520 18 1 -0.000197594 -0.000077219 0.000108569 19 1 0.000194803 -0.000015633 -0.000054672 ------------------------------------------------------------------- Cartesian Forces: Max 0.018717109 RMS 0.004780207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019314299 RMS 0.003084588 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28941 0.00052 0.01024 0.01150 0.01405 Eigenvalues --- 0.01754 0.01912 0.02088 0.02384 0.02761 Eigenvalues --- 0.02854 0.03505 0.04351 0.04490 0.05318 Eigenvalues --- 0.05854 0.07318 0.07363 0.08478 0.08580 Eigenvalues --- 0.09317 0.10072 0.10395 0.10586 0.10652 Eigenvalues --- 0.12061 0.13107 0.13276 0.14213 0.15284 Eigenvalues --- 0.20641 0.22633 0.24021 0.25780 0.26048 Eigenvalues --- 0.26798 0.26849 0.26970 0.27910 0.28132 Eigenvalues --- 0.28471 0.30966 0.32124 0.38239 0.42490 Eigenvalues --- 0.45143 0.48931 0.59556 0.72354 0.77175 Eigenvalues --- 0.78385 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.72323 -0.36715 0.27539 0.16470 0.16074 D28 D15 A9 R1 D6 1 -0.14042 0.13211 0.12443 0.12078 -0.11613 RFO step: Lambda0=1.335586691D-04 Lambda=-4.07201274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04414368 RMS(Int)= 0.00146955 Iteration 2 RMS(Cart)= 0.00170589 RMS(Int)= 0.00024206 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00024205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67564 -0.01931 0.00000 -0.05220 -0.05208 2.62356 R2 2.66351 -0.00240 0.00000 0.00204 0.00206 2.66558 R3 2.05009 -0.00085 0.00000 -0.00024 -0.00024 2.04985 R4 2.79707 0.00393 0.00000 0.01677 0.01680 2.81388 R5 2.06157 -0.00005 0.00000 0.00229 0.00229 2.06387 R6 3.60628 0.00282 0.00000 0.01852 0.01852 3.62479 R7 2.81435 -0.00245 0.00000 -0.00525 -0.00529 2.80907 R8 2.53319 0.00011 0.00000 -0.00002 -0.00002 2.53317 R9 2.80725 -0.00501 0.00000 -0.01389 -0.01393 2.79332 R10 2.53499 -0.00012 0.00000 -0.00048 -0.00048 2.53451 R11 2.60406 0.00942 0.00000 0.01972 0.01961 2.62367 R12 2.06156 -0.00004 0.00000 -0.00078 -0.00078 2.06078 R13 2.06065 0.00044 0.00000 -0.00035 -0.00035 2.06030 R14 2.69735 0.00009 0.00000 -0.00142 -0.00142 2.69593 R15 2.78121 0.00414 0.00000 0.00052 0.00052 2.78173 R16 2.04250 0.00005 0.00000 -0.00021 -0.00021 2.04228 R17 2.04424 -0.00002 0.00000 -0.00022 -0.00022 2.04401 R18 2.04139 -0.00006 0.00000 -0.00082 -0.00082 2.04057 R19 2.04057 -0.00013 0.00000 -0.00058 -0.00058 2.03999 A1 2.06411 0.00125 0.00000 -0.00415 -0.00478 2.05933 A2 2.10688 -0.00219 0.00000 0.00302 0.00236 2.10925 A3 2.08542 0.00126 0.00000 0.01516 0.01460 2.10002 A4 2.10491 0.00083 0.00000 -0.00664 -0.00653 2.09838 A5 2.08245 -0.00095 0.00000 0.01907 0.01917 2.10162 A6 1.63965 0.00460 0.00000 0.03178 0.03176 1.67141 A7 2.04944 -0.00024 0.00000 -0.00685 -0.00722 2.04222 A8 1.62689 -0.00047 0.00000 -0.01484 -0.01487 1.61202 A9 1.73139 -0.00306 0.00000 -0.03568 -0.03593 1.69545 A10 2.00272 0.00249 0.00000 0.00952 0.00869 2.01141 A11 2.11569 -0.00129 0.00000 -0.00671 -0.00750 2.10818 A12 2.15968 -0.00103 0.00000 0.00420 0.00341 2.16309 A13 2.02644 -0.00359 0.00000 -0.01893 -0.01902 2.00742 A14 2.15140 0.00111 0.00000 0.00505 0.00508 2.15648 A15 2.10494 0.00249 0.00000 0.01397 0.01402 2.11896 A16 2.09052 -0.00129 0.00000 -0.01018 -0.01078 2.07974 A17 2.03525 -0.00085 0.00000 -0.00430 -0.00457 2.03068 A18 2.10273 0.00175 0.00000 0.00030 0.00018 2.10291 A19 2.08907 -0.00055 0.00000 -0.00089 -0.00116 2.08792 A20 2.08328 -0.00006 0.00000 0.00277 0.00285 2.08613 A21 2.10546 0.00060 0.00000 -0.00277 -0.00263 2.10283 A22 2.06473 0.01221 0.00000 0.02430 0.02430 2.08903 A23 2.27956 -0.00055 0.00000 -0.00533 -0.00533 2.27423 A24 2.15504 -0.00006 0.00000 0.00022 0.00020 2.15524 A25 2.15507 -0.00008 0.00000 -0.00104 -0.00106 2.15401 A26 1.97300 0.00014 0.00000 0.00095 0.00093 1.97393 A27 2.15133 0.00011 0.00000 0.00074 0.00074 2.15208 A28 2.15976 -0.00008 0.00000 -0.00112 -0.00112 2.15864 A29 1.97204 -0.00002 0.00000 0.00041 0.00041 1.97245 D1 -0.45932 -0.00099 0.00000 -0.04393 -0.04393 -0.50325 D2 3.01297 0.00031 0.00000 -0.06196 -0.06205 2.95092 D3 1.21775 0.00134 0.00000 -0.04303 -0.04324 1.17451 D4 2.93007 -0.00264 0.00000 -0.10983 -0.10959 2.82048 D5 0.11918 -0.00134 0.00000 -0.12785 -0.12771 -0.00853 D6 -1.67604 -0.00031 0.00000 -0.10892 -0.10890 -1.78494 D7 -0.00855 0.00079 0.00000 0.02779 0.02780 0.01925 D8 -3.03958 0.00083 0.00000 0.03704 0.03713 -3.00245 D9 2.88837 0.00192 0.00000 0.09112 0.09133 2.97971 D10 -0.14265 0.00196 0.00000 0.10038 0.10067 -0.04199 D11 0.42473 0.00163 0.00000 0.01260 0.01261 0.43735 D12 -2.82129 0.00335 0.00000 0.08447 0.08445 -2.73684 D13 -3.04150 0.00021 0.00000 0.03507 0.03501 -3.00649 D14 -0.00434 0.00193 0.00000 0.10694 0.10684 0.10250 D15 -1.25958 -0.00357 0.00000 -0.01478 -0.01472 -1.27429 D16 1.77758 -0.00185 0.00000 0.05709 0.05712 1.83470 D17 -1.11493 -0.00179 0.00000 -0.02835 -0.02854 -1.14347 D18 0.99682 -0.00052 0.00000 -0.03334 -0.03361 0.96321 D19 3.06418 -0.00133 0.00000 -0.04896 -0.04850 3.01568 D20 0.03742 0.00106 0.00000 0.04124 0.04149 0.07891 D21 -3.07386 0.00102 0.00000 0.03781 0.03817 -3.03569 D22 -2.99676 -0.00070 0.00000 -0.03195 -0.03217 -3.02893 D23 0.17514 -0.00075 0.00000 -0.03538 -0.03549 0.13965 D24 0.06759 -0.00117 0.00000 -0.05169 -0.05159 0.01601 D25 -3.08801 -0.00108 0.00000 -0.03907 -0.03897 -3.12698 D26 3.09509 0.00092 0.00000 0.02707 0.02696 3.12206 D27 -0.06051 0.00101 0.00000 0.03969 0.03959 -0.02092 D28 -0.48875 0.00000 0.00000 -0.05723 -0.05693 -0.54567 D29 3.00018 0.00083 0.00000 -0.01397 -0.01377 2.98642 D30 2.62340 0.00002 0.00000 -0.05405 -0.05383 2.56957 D31 -0.17085 0.00085 0.00000 -0.01078 -0.01068 -0.18152 D32 -3.12630 -0.00022 0.00000 -0.00986 -0.00989 -3.13619 D33 0.00365 -0.00015 0.00000 -0.00625 -0.00628 -0.00264 D34 0.04691 -0.00016 0.00000 -0.01288 -0.01285 0.03406 D35 -3.10633 -0.00010 0.00000 -0.00928 -0.00925 -3.11558 D36 0.48564 0.00128 0.00000 0.02901 0.02928 0.51492 D37 -2.76795 0.00120 0.00000 0.02000 0.02021 -2.74774 D38 -3.01687 -0.00014 0.00000 -0.01698 -0.01677 -3.03364 D39 0.01272 -0.00022 0.00000 -0.02599 -0.02584 -0.01312 D40 -1.86680 0.00023 0.00000 0.04782 0.04782 -1.81898 Item Value Threshold Converged? Maximum Force 0.019314 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.256389 0.001800 NO RMS Displacement 0.044088 0.001200 NO Predicted change in Energy=-2.228505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305318 -2.033365 0.967222 2 6 0 -0.940030 -1.617752 -0.195476 3 6 0 -1.610165 -0.289144 -0.249867 4 6 0 -1.085133 0.725160 0.701550 5 6 0 0.092030 0.296177 1.485912 6 6 0 0.231579 -1.044658 1.818037 7 1 0 -0.076617 -3.080806 1.132167 8 1 0 -1.211555 -2.342161 -0.966387 9 1 0 0.586304 1.067167 2.077939 10 1 0 0.846824 -1.342963 2.667251 11 8 0 1.368958 1.579077 -0.894533 12 8 0 0.640815 -0.943876 -1.047620 13 16 0 1.340782 0.216505 -0.472788 14 6 0 -2.587929 -0.049504 -1.135007 15 1 0 -2.952210 -0.787521 -1.835442 16 1 0 -3.094034 0.902621 -1.220281 17 6 0 -1.639222 1.933889 0.877033 18 1 0 -1.251511 2.669517 1.565909 19 1 0 -2.512071 2.275770 0.341675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388330 0.000000 3 C 2.495242 1.489039 0.000000 4 C 2.878914 2.512956 1.486494 0.000000 5 C 2.419440 2.748698 2.500599 1.478162 0.000000 6 C 1.410562 2.399029 2.870373 2.472352 1.388387 7 H 1.084733 2.156072 3.472055 3.960797 3.399646 8 H 2.157653 1.092152 2.210694 3.493773 3.830656 9 H 3.412035 3.834958 3.476023 2.192057 1.090518 10 H 2.166607 3.385789 3.956880 3.445804 2.156862 11 O 4.395346 4.004975 3.575055 3.049462 2.990467 12 O 2.478254 1.918158 2.476286 2.970551 2.873618 13 S 3.137705 2.939984 3.002243 2.742784 2.324270 14 C 3.683121 2.461237 1.340494 2.496286 3.764424 15 H 4.051307 2.725370 2.136238 3.494354 4.633917 16 H 4.602404 3.470193 2.136323 2.785788 4.224010 17 C 4.186470 3.775354 2.492513 1.341207 2.459689 18 H 4.834336 4.645447 3.489893 2.134321 2.728415 19 H 4.881568 4.233126 2.782470 2.137769 3.465459 6 7 8 9 10 6 C 0.000000 7 H 2.170554 0.000000 8 H 3.393990 2.497521 0.000000 9 H 2.157124 4.305768 4.911592 0.000000 10 H 1.090265 2.495862 4.294025 2.494772 0.000000 11 O 3.941529 5.283154 4.694711 3.116118 4.636513 12 O 2.896485 3.135706 2.322299 3.717040 3.741922 13 S 2.840553 3.931560 3.647580 2.792681 3.540591 14 C 4.202430 4.542638 2.679386 4.652497 5.284669 15 H 4.852890 4.725981 2.490390 5.592450 5.917383 16 H 4.907440 5.523270 3.759893 4.944716 5.973769 17 C 3.641033 5.258707 4.676077 2.673265 4.485874 18 H 4.007271 5.885128 5.615250 2.491438 4.660038 19 H 4.553295 5.937105 4.972690 3.751701 5.457628 11 12 13 14 15 11 O 0.000000 12 O 2.630384 0.000000 13 S 1.426627 1.472030 0.000000 14 C 4.285680 3.351466 3.993002 0.000000 15 H 5.015834 3.681704 4.614616 1.080731 0.000000 16 H 4.525704 4.169947 4.549406 1.081645 1.804194 17 C 3.509057 4.145406 3.694840 2.980302 4.060484 18 H 3.756287 4.844383 4.110174 4.058822 5.139327 19 H 4.132309 4.715607 4.443917 2.755584 3.783822 16 17 18 19 16 H 0.000000 17 C 2.752947 0.000000 18 H 3.778845 1.079824 0.000000 19 H 2.159612 1.079517 1.800777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215325 -2.092768 0.557081 2 6 0 -0.763851 -1.467397 -0.554446 3 6 0 -1.378561 -0.117097 -0.427724 4 6 0 -0.872540 0.706396 0.701642 5 6 0 0.238972 0.102721 1.466547 6 6 0 0.307510 -1.279008 1.583785 7 1 0 -0.036801 -3.162699 0.561796 8 1 0 -1.016645 -2.045802 -1.445704 9 1 0 0.726320 0.745137 2.200728 10 1 0 0.859631 -1.737730 2.404404 11 8 0 1.702403 1.687744 -0.604436 12 8 0 0.889139 -0.741270 -1.202281 13 16 0 1.597503 0.278165 -0.411177 14 6 0 -2.292408 0.306584 -1.312202 15 1 0 -2.642417 -0.292126 -2.141068 16 1 0 -2.755990 1.282866 -1.268361 17 6 0 -1.389655 1.896318 1.041514 18 1 0 -1.015682 2.493416 1.859828 19 1 0 -2.215656 2.360014 0.523764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730292 1.1111617 0.9558320 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8281085768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998997 -0.013275 0.020018 0.037792 Ang= -5.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.981455292100E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002703721 -0.000277220 0.003198491 2 6 -0.004010597 0.000862738 -0.002477770 3 6 0.000368199 -0.000041449 -0.001832342 4 6 -0.000636585 0.000202077 -0.000301643 5 6 0.000695373 -0.001062661 0.001305094 6 6 0.000333927 0.000781760 0.000019206 7 1 -0.000801079 -0.000216802 0.000796344 8 1 0.000824032 0.000653734 -0.001046526 9 1 -0.000137171 -0.000073408 0.000110385 10 1 0.000494990 -0.000107346 -0.000431331 11 8 0.000134379 0.000214534 -0.000029034 12 8 0.000612420 -0.000075540 -0.000341383 13 16 -0.000127026 -0.000199895 0.000342959 14 6 -0.000636352 -0.000490818 0.001080655 15 1 0.000077248 0.000035138 -0.000063073 16 1 0.000001198 -0.000017101 0.000043820 17 6 0.000067358 -0.000166308 -0.000383985 18 1 0.000006339 -0.000014850 0.000054472 19 1 0.000029627 -0.000006582 -0.000044341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010597 RMS 0.000985945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004439378 RMS 0.000598243 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 14 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.28894 0.00165 0.00744 0.01124 0.01423 Eigenvalues --- 0.01750 0.01912 0.02107 0.02419 0.02776 Eigenvalues --- 0.02855 0.03556 0.04352 0.04491 0.05359 Eigenvalues --- 0.05842 0.07364 0.07503 0.08479 0.08580 Eigenvalues --- 0.09399 0.10074 0.10492 0.10588 0.10657 Eigenvalues --- 0.12108 0.13198 0.13397 0.14253 0.15335 Eigenvalues --- 0.21007 0.22674 0.24027 0.25795 0.26051 Eigenvalues --- 0.26801 0.26865 0.26976 0.27911 0.28133 Eigenvalues --- 0.28479 0.31043 0.32196 0.38343 0.42764 Eigenvalues --- 0.45528 0.48970 0.59818 0.72442 0.77176 Eigenvalues --- 0.78385 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 0.72347 0.36733 -0.27529 -0.16463 -0.15824 D28 D15 R1 A9 D6 1 0.13579 -0.13551 -0.12494 -0.12253 0.11433 RFO step: Lambda0=2.962280372D-07 Lambda=-5.95193696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05680453 RMS(Int)= 0.00082956 Iteration 2 RMS(Cart)= 0.00136577 RMS(Int)= 0.00009769 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00009769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.00444 0.00000 0.01337 0.01341 2.63697 R2 2.66558 -0.00009 0.00000 0.00011 0.00019 2.66577 R3 2.04985 0.00016 0.00000 -0.00058 -0.00058 2.04926 R4 2.81388 -0.00076 0.00000 -0.00531 -0.00532 2.80855 R5 2.06387 0.00010 0.00000 -0.00095 -0.00095 2.06292 R6 3.62479 0.00050 0.00000 0.01910 0.01910 3.64389 R7 2.80907 0.00031 0.00000 0.00145 0.00137 2.81043 R8 2.53317 -0.00038 0.00000 -0.00094 -0.00094 2.53222 R9 2.79332 0.00145 0.00000 0.00519 0.00512 2.79845 R10 2.53451 -0.00026 0.00000 -0.00020 -0.00020 2.53431 R11 2.62367 -0.00083 0.00000 -0.00359 -0.00355 2.62012 R12 2.06078 -0.00005 0.00000 -0.00047 -0.00047 2.06031 R13 2.06030 -0.00003 0.00000 0.00015 0.00015 2.06045 R14 2.69593 0.00022 0.00000 0.00005 0.00005 2.69599 R15 2.78173 0.00014 0.00000 -0.00098 -0.00098 2.78075 R16 2.04228 -0.00001 0.00000 -0.00013 -0.00013 2.04215 R17 2.04401 -0.00002 0.00000 -0.00010 -0.00010 2.04391 R18 2.04057 0.00003 0.00000 0.00042 0.00042 2.04099 R19 2.03999 0.00000 0.00000 0.00018 0.00018 2.04018 A1 2.05933 -0.00001 0.00000 0.00093 0.00070 2.06003 A2 2.10925 0.00027 0.00000 0.00167 0.00154 2.11079 A3 2.10002 -0.00023 0.00000 0.00277 0.00263 2.10265 A4 2.09838 -0.00036 0.00000 -0.00944 -0.00955 2.08883 A5 2.10162 0.00080 0.00000 0.01402 0.01397 2.11559 A6 1.67141 -0.00084 0.00000 -0.00045 -0.00041 1.67100 A7 2.04222 -0.00032 0.00000 0.00080 0.00082 2.04303 A8 1.61202 0.00072 0.00000 0.01436 0.01441 1.62643 A9 1.69545 -0.00027 0.00000 -0.03213 -0.03207 1.66339 A10 2.01141 -0.00029 0.00000 -0.00141 -0.00197 2.00944 A11 2.10818 0.00013 0.00000 -0.00014 -0.00033 2.10785 A12 2.16309 0.00017 0.00000 0.00293 0.00273 2.16582 A13 2.00742 0.00062 0.00000 0.00580 0.00552 2.01293 A14 2.15648 -0.00059 0.00000 -0.00438 -0.00424 2.15225 A15 2.11896 -0.00003 0.00000 -0.00134 -0.00120 2.11776 A16 2.07974 0.00020 0.00000 0.00420 0.00398 2.08372 A17 2.03068 0.00005 0.00000 -0.00277 -0.00270 2.02798 A18 2.10291 -0.00022 0.00000 0.00253 0.00261 2.10552 A19 2.08792 -0.00009 0.00000 0.00005 -0.00001 2.08790 A20 2.08613 -0.00007 0.00000 -0.00306 -0.00305 2.08308 A21 2.10283 0.00016 0.00000 0.00203 0.00205 2.10487 A22 2.08903 -0.00056 0.00000 0.00146 0.00146 2.09049 A23 2.27423 0.00029 0.00000 0.00427 0.00427 2.27850 A24 2.15524 0.00001 0.00000 0.00027 0.00026 2.15550 A25 2.15401 -0.00003 0.00000 -0.00013 -0.00014 2.15388 A26 1.97393 0.00002 0.00000 -0.00013 -0.00013 1.97380 A27 2.15208 -0.00002 0.00000 -0.00017 -0.00017 2.15191 A28 2.15864 -0.00002 0.00000 0.00007 0.00007 2.15871 A29 1.97245 0.00004 0.00000 0.00008 0.00008 1.97253 D1 -0.50325 -0.00019 0.00000 -0.02676 -0.02676 -0.53001 D2 2.95092 -0.00056 0.00000 -0.04686 -0.04701 2.90392 D3 1.17451 0.00009 0.00000 -0.01179 -0.01179 1.16272 D4 2.82048 -0.00035 0.00000 -0.06026 -0.06022 2.76025 D5 -0.00853 -0.00072 0.00000 -0.08036 -0.08047 -0.08900 D6 -1.78494 -0.00006 0.00000 -0.04528 -0.04526 -1.83020 D7 0.01925 0.00026 0.00000 0.01202 0.01201 0.03126 D8 -3.00245 0.00017 0.00000 0.02111 0.02110 -2.98134 D9 2.97971 0.00047 0.00000 0.04521 0.04520 3.02490 D10 -0.04199 0.00038 0.00000 0.05430 0.05428 0.01230 D11 0.43735 -0.00023 0.00000 0.04717 0.04710 0.48445 D12 -2.73684 0.00006 0.00000 0.09229 0.09218 -2.64467 D13 -3.00649 0.00032 0.00000 0.06900 0.06893 -2.93756 D14 0.10250 0.00062 0.00000 0.11412 0.11400 0.21651 D15 -1.27429 0.00036 0.00000 0.04033 0.04035 -1.23394 D16 1.83470 0.00065 0.00000 0.08545 0.08542 1.92012 D17 -1.14347 0.00052 0.00000 0.02028 0.02038 -1.12309 D18 0.96321 0.00016 0.00000 0.01273 0.01276 0.97597 D19 3.01568 -0.00008 0.00000 0.01228 0.01215 3.02783 D20 0.07891 -0.00011 0.00000 -0.05336 -0.05342 0.02549 D21 -3.03569 -0.00018 0.00000 -0.05664 -0.05666 -3.09236 D22 -3.02893 -0.00041 0.00000 -0.10001 -0.10012 -3.12905 D23 0.13965 -0.00049 0.00000 -0.10329 -0.10336 0.03629 D24 0.01601 -0.00025 0.00000 -0.03742 -0.03745 -0.02145 D25 -3.12698 -0.00019 0.00000 -0.03207 -0.03211 3.12410 D26 3.12206 0.00007 0.00000 0.01169 0.01172 3.13378 D27 -0.02092 0.00013 0.00000 0.01703 0.01707 -0.00386 D28 -0.54567 -0.00015 0.00000 0.04012 0.04013 -0.50554 D29 2.98642 -0.00019 0.00000 0.02901 0.02905 3.01546 D30 2.56957 -0.00009 0.00000 0.04327 0.04324 2.61282 D31 -0.18152 -0.00012 0.00000 0.03216 0.03216 -0.14936 D32 -3.13619 0.00001 0.00000 -0.00480 -0.00484 -3.14102 D33 -0.00264 0.00000 0.00000 -0.00637 -0.00641 -0.00904 D34 0.03406 -0.00008 0.00000 -0.00839 -0.00836 0.02570 D35 -3.11558 -0.00008 0.00000 -0.00996 -0.00993 -3.12550 D36 0.51492 -0.00044 0.00000 -0.02007 -0.02006 0.49486 D37 -2.74774 -0.00037 0.00000 -0.02961 -0.02962 -2.77736 D38 -3.03364 -0.00034 0.00000 -0.00968 -0.00966 -3.04331 D39 -0.01312 -0.00026 0.00000 -0.01921 -0.01922 -0.03234 D40 -1.81898 -0.00017 0.00000 -0.01917 -0.01917 -1.83816 Item Value Threshold Converged? Maximum Force 0.004439 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.178316 0.001800 NO RMS Displacement 0.056776 0.001200 NO Predicted change in Energy=-3.266865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306163 -2.033975 0.949498 2 6 0 -0.924336 -1.608060 -0.226798 3 6 0 -1.613056 -0.291497 -0.261183 4 6 0 -1.079047 0.725560 0.683403 5 6 0 0.080541 0.289677 1.494790 6 6 0 0.221676 -1.052174 1.814037 7 1 0 -0.111386 -3.085775 1.127695 8 1 0 -1.152906 -2.309212 -1.031686 9 1 0 0.559666 1.058503 2.101448 10 1 0 0.838538 -1.359807 2.658841 11 8 0 1.432857 1.599312 -0.825113 12 8 0 0.677086 -0.912753 -1.045453 13 16 0 1.374549 0.228923 -0.432706 14 6 0 -2.646803 -0.079948 -1.087138 15 1 0 -3.022703 -0.823912 -1.774918 16 1 0 -3.188395 0.855002 -1.135979 17 6 0 -1.611317 1.948013 0.827792 18 1 0 -1.222938 2.686565 1.513508 19 1 0 -2.464365 2.299693 0.267258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395426 0.000000 3 C 2.491977 1.486222 0.000000 4 C 2.878054 2.509619 1.487218 0.000000 5 C 2.417900 2.752280 2.507882 1.480874 0.000000 6 C 1.410665 2.405694 2.872527 2.475996 1.386507 7 H 1.084424 2.163141 3.462944 3.957277 3.400775 8 H 2.172054 1.091651 2.208299 3.486664 3.828667 9 H 3.411754 3.838430 3.482133 2.192506 1.090270 10 H 2.164878 3.390614 3.959563 3.453729 2.156472 11 O 4.401615 4.025118 3.629155 3.057569 2.987617 12 O 2.490733 1.928263 2.499157 2.959226 2.873071 13 S 3.139426 2.949877 3.037440 2.740891 2.322367 14 C 3.666702 2.458090 1.339995 2.498303 3.773775 15 H 4.033148 2.722996 2.135875 3.495998 4.643403 16 H 4.582866 3.466879 2.135748 2.788594 4.233967 17 C 4.192191 3.772235 2.490236 1.341100 2.461168 18 H 4.841703 4.643451 3.488636 2.134319 2.728458 19 H 4.889168 4.229221 2.778173 2.137796 3.467498 6 7 8 9 10 6 C 0.000000 7 H 2.171987 0.000000 8 H 3.401141 2.520067 0.000000 9 H 2.156803 4.309703 4.908251 0.000000 10 H 1.090343 2.495141 4.299675 2.497334 0.000000 11 O 3.932233 5.305486 4.690991 3.101564 4.609505 12 O 2.898883 3.172741 2.301989 3.715189 3.734664 13 S 2.831640 3.953490 3.631657 2.788221 3.516964 14 C 4.194069 4.513183 2.684105 4.663110 5.274277 15 H 4.843419 4.692223 2.500930 5.603844 5.903777 16 H 4.895764 5.488344 3.763820 4.956844 5.960052 17 C 3.651530 5.261060 4.668164 2.669568 4.505131 18 H 4.019379 5.891036 5.607201 2.484741 4.683439 19 H 4.565343 5.939707 4.964794 3.748275 5.479121 11 12 13 14 15 11 O 0.000000 12 O 2.632530 0.000000 13 S 1.426656 1.471509 0.000000 14 C 4.419525 3.426885 4.085946 0.000000 15 H 5.160054 3.772061 4.716547 1.080659 0.000000 16 H 4.691120 4.251481 4.659080 1.081591 1.804009 17 C 3.481477 4.114586 3.668722 2.975200 4.055820 18 H 3.701962 4.807647 4.071203 4.055163 5.135791 19 H 4.107572 4.680997 4.417612 2.744151 3.773477 16 17 18 19 16 H 0.000000 17 C 2.745586 0.000000 18 H 3.773251 1.080048 0.000000 19 H 2.140193 1.079614 1.801096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340990 -2.062353 0.587432 2 6 0 -0.864133 -1.418924 -0.534858 3 6 0 -1.409830 -0.042491 -0.406392 4 6 0 -0.810579 0.775574 0.681488 5 6 0 0.264052 0.112040 1.454713 6 6 0 0.251632 -1.267690 1.591067 7 1 0 -0.264240 -3.143402 0.625092 8 1 0 -1.132447 -1.977603 -1.433516 9 1 0 0.796290 0.736536 2.172638 10 1 0 0.798983 -1.750314 2.401209 11 8 0 1.836709 1.564037 -0.629589 12 8 0 0.832340 -0.799102 -1.210134 13 16 0 1.620208 0.168140 -0.429719 14 6 0 -2.382233 0.388304 -1.221521 15 1 0 -2.806074 -0.212123 -2.013778 16 1 0 -2.820959 1.374731 -1.155804 17 6 0 -1.217724 2.018480 0.978083 18 1 0 -0.781964 2.612493 1.767870 19 1 0 -2.006482 2.532326 0.449509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2910427 1.0983760 0.9392714 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4416792441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.009564 -0.009409 0.031863 Ang= 3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.958529048137E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002051855 0.000717163 -0.002404492 2 6 0.001968660 -0.001002403 0.002273943 3 6 0.000211288 0.000346472 0.000751646 4 6 0.000464786 -0.000135072 0.000151497 5 6 -0.000851321 0.000530760 -0.000390146 6 6 -0.000228927 -0.000648345 -0.000481553 7 1 0.000514746 0.000179321 -0.000396671 8 1 0.000040376 -0.000424197 0.000546999 9 1 0.000045605 -0.000039352 0.000139910 10 1 -0.000075544 0.000008340 0.000072591 11 8 0.000016135 -0.000108852 -0.000008674 12 8 0.000096780 0.000475782 0.000519109 13 16 -0.000199992 -0.000205731 -0.000536168 14 6 -0.000077438 0.000062968 -0.000153350 15 1 -0.000023637 -0.000007530 0.000016212 16 1 -0.000004734 0.000006377 -0.000018362 17 6 0.000163452 0.000214986 -0.000065804 18 1 -0.000020063 0.000003393 -0.000009857 19 1 0.000011683 0.000025919 -0.000006833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404492 RMS 0.000667248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510138 RMS 0.000450478 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 13 14 15 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.28236 0.00200 0.00919 0.01142 0.01275 Eigenvalues --- 0.01739 0.01913 0.02113 0.02349 0.02656 Eigenvalues --- 0.02792 0.03490 0.04351 0.04498 0.05378 Eigenvalues --- 0.06099 0.07306 0.07593 0.08480 0.08581 Eigenvalues --- 0.09440 0.10045 0.10565 0.10596 0.10666 Eigenvalues --- 0.12132 0.13231 0.13402 0.14264 0.15354 Eigenvalues --- 0.21183 0.22691 0.24036 0.25806 0.26144 Eigenvalues --- 0.26805 0.26907 0.27024 0.27911 0.28139 Eigenvalues --- 0.28518 0.31128 0.32323 0.38470 0.43250 Eigenvalues --- 0.45995 0.49235 0.60105 0.72571 0.77178 Eigenvalues --- 0.78382 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.73047 -0.36557 0.27194 0.16692 0.15726 D28 D15 A9 R2 D6 1 -0.13355 0.13263 0.11986 -0.11324 -0.11310 RFO step: Lambda0=2.969618265D-06 Lambda=-1.11943886D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03053462 RMS(Int)= 0.00019948 Iteration 2 RMS(Cart)= 0.00035168 RMS(Int)= 0.00004602 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 -0.00351 0.00000 -0.00838 -0.00836 2.62862 R2 2.66577 -0.00042 0.00000 0.00117 0.00121 2.66698 R3 2.04926 -0.00015 0.00000 -0.00006 -0.00006 2.04920 R4 2.80855 0.00060 0.00000 0.00353 0.00352 2.81208 R5 2.06292 -0.00014 0.00000 0.00010 0.00010 2.06302 R6 3.64389 0.00000 0.00000 -0.01206 -0.01206 3.63183 R7 2.81043 -0.00016 0.00000 -0.00057 -0.00061 2.80982 R8 2.53222 0.00019 0.00000 -0.00002 -0.00002 2.53220 R9 2.79845 -0.00092 0.00000 -0.00319 -0.00321 2.79524 R10 2.53431 0.00015 0.00000 0.00051 0.00051 2.53482 R11 2.62012 0.00029 0.00000 -0.00088 -0.00087 2.61925 R12 2.06031 0.00007 0.00000 0.00039 0.00039 2.06070 R13 2.06045 0.00001 0.00000 0.00003 0.00003 2.06048 R14 2.69599 -0.00010 0.00000 -0.00117 -0.00117 2.69482 R15 2.78075 -0.00056 0.00000 -0.00164 -0.00164 2.77911 R16 2.04215 0.00000 0.00000 -0.00011 -0.00011 2.04204 R17 2.04391 0.00001 0.00000 -0.00015 -0.00015 2.04376 R18 2.04099 -0.00001 0.00000 -0.00004 -0.00004 2.04096 R19 2.04018 0.00000 0.00000 0.00002 0.00002 2.04020 A1 2.06003 0.00019 0.00000 -0.00141 -0.00145 2.05858 A2 2.11079 -0.00017 0.00000 0.00188 0.00188 2.11267 A3 2.10265 -0.00004 0.00000 -0.00165 -0.00165 2.10100 A4 2.08883 0.00022 0.00000 -0.00241 -0.00252 2.08631 A5 2.11559 -0.00068 0.00000 -0.00347 -0.00346 2.11213 A6 1.67100 0.00046 0.00000 0.00544 0.00546 1.67646 A7 2.04303 0.00044 0.00000 0.00218 0.00219 2.04522 A8 1.62643 -0.00035 0.00000 0.00324 0.00324 1.62967 A9 1.66339 -0.00001 0.00000 0.00430 0.00430 1.66769 A10 2.00944 0.00014 0.00000 0.00139 0.00119 2.01063 A11 2.10785 -0.00006 0.00000 -0.00196 -0.00186 2.10599 A12 2.16582 -0.00008 0.00000 0.00053 0.00063 2.16645 A13 2.01293 -0.00051 0.00000 -0.00156 -0.00177 2.01116 A14 2.15225 0.00038 0.00000 0.00089 0.00099 2.15324 A15 2.11776 0.00013 0.00000 0.00082 0.00091 2.11867 A16 2.08372 -0.00008 0.00000 0.00459 0.00446 2.08818 A17 2.02798 0.00009 0.00000 0.00166 0.00172 2.02971 A18 2.10552 0.00003 0.00000 -0.00340 -0.00337 2.10216 A19 2.08790 0.00013 0.00000 0.00207 0.00203 2.08993 A20 2.08308 -0.00006 0.00000 -0.00015 -0.00013 2.08295 A21 2.10487 -0.00008 0.00000 -0.00174 -0.00172 2.10315 A22 2.09049 0.00086 0.00000 0.00359 0.00359 2.09408 A23 2.27850 -0.00005 0.00000 0.00280 0.00280 2.28131 A24 2.15550 0.00000 0.00000 0.00007 0.00007 2.15557 A25 2.15388 0.00001 0.00000 0.00023 0.00023 2.15411 A26 1.97380 -0.00001 0.00000 -0.00029 -0.00029 1.97350 A27 2.15191 0.00001 0.00000 0.00011 0.00011 2.15202 A28 2.15871 0.00001 0.00000 -0.00005 -0.00005 2.15867 A29 1.97253 -0.00003 0.00000 -0.00007 -0.00007 1.97246 D1 -0.53001 0.00011 0.00000 -0.00055 -0.00050 -0.53051 D2 2.90392 0.00015 0.00000 0.01384 0.01385 2.91777 D3 1.16272 0.00001 0.00000 0.00600 0.00603 1.16874 D4 2.76025 0.00028 0.00000 0.00859 0.00862 2.76888 D5 -0.08900 0.00032 0.00000 0.02298 0.02297 -0.06603 D6 -1.83020 0.00017 0.00000 0.01514 0.01514 -1.81506 D7 0.03126 -0.00006 0.00000 -0.01010 -0.01011 0.02115 D8 -2.98134 0.00004 0.00000 -0.01149 -0.01153 -2.99288 D9 3.02490 -0.00024 0.00000 -0.01888 -0.01886 3.00605 D10 0.01230 -0.00014 0.00000 -0.02027 -0.02027 -0.00798 D11 0.48445 0.00017 0.00000 0.02840 0.02842 0.51287 D12 -2.64467 0.00014 0.00000 0.03168 0.03169 -2.61297 D13 -2.93756 -0.00005 0.00000 0.01371 0.01372 -2.92385 D14 0.21651 -0.00008 0.00000 0.01699 0.01699 0.23350 D15 -1.23394 -0.00019 0.00000 0.02054 0.02056 -1.21338 D16 1.92012 -0.00022 0.00000 0.02382 0.02383 1.94396 D17 -1.12309 -0.00046 0.00000 0.00905 0.00910 -1.11399 D18 0.97597 -0.00024 0.00000 0.00777 0.00773 0.98371 D19 3.02783 0.00015 0.00000 0.01088 0.01088 3.03871 D20 0.02549 -0.00009 0.00000 -0.04101 -0.04100 -0.01551 D21 -3.09236 -0.00003 0.00000 -0.04816 -0.04816 -3.14052 D22 -3.12905 -0.00006 0.00000 -0.04443 -0.04442 3.10971 D23 0.03629 0.00000 0.00000 -0.05159 -0.05159 -0.01529 D24 -0.02145 0.00004 0.00000 -0.00284 -0.00283 -0.02428 D25 3.12410 0.00003 0.00000 -0.00424 -0.00424 3.11986 D26 3.13378 0.00001 0.00000 0.00075 0.00074 3.13453 D27 -0.00386 -0.00001 0.00000 -0.00066 -0.00066 -0.00452 D28 -0.50554 0.00040 0.00000 0.03207 0.03207 -0.47347 D29 3.01546 0.00028 0.00000 0.02501 0.02498 3.04044 D30 2.61282 0.00035 0.00000 0.03907 0.03908 2.65189 D31 -0.14936 0.00022 0.00000 0.03201 0.03199 -0.11737 D32 -3.14102 -0.00004 0.00000 0.00158 0.00159 -3.13944 D33 -0.00904 -0.00005 0.00000 0.00115 0.00116 -0.00788 D34 0.02570 0.00003 0.00000 -0.00596 -0.00597 0.01973 D35 -3.12550 0.00002 0.00000 -0.00639 -0.00640 -3.13190 D36 0.49486 0.00008 0.00000 -0.00381 -0.00387 0.49099 D37 -2.77736 -0.00002 0.00000 -0.00228 -0.00231 -2.77967 D38 -3.04331 0.00022 0.00000 0.00479 0.00474 -3.03857 D39 -0.03234 0.00012 0.00000 0.00632 0.00630 -0.02605 D40 -1.83816 -0.00008 0.00000 -0.01121 -0.01121 -1.84936 Item Value Threshold Converged? Maximum Force 0.003510 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.090306 0.001800 NO RMS Displacement 0.030525 0.001200 NO Predicted change in Energy=-5.556087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301048 -2.038943 0.933791 2 6 0 -0.912822 -1.605775 -0.237957 3 6 0 -1.616369 -0.294643 -0.256810 4 6 0 -1.076986 0.726799 0.679445 5 6 0 0.066279 0.282925 1.506415 6 6 0 0.208741 -1.060948 1.814371 7 1 0 -0.087585 -3.089367 1.097938 8 1 0 -1.137489 -2.303984 -1.046562 9 1 0 0.537964 1.045134 2.127452 10 1 0 0.813637 -1.372361 2.666434 11 8 0 1.440688 1.615688 -0.794588 12 8 0 0.678385 -0.891896 -1.045457 13 16 0 1.375392 0.241525 -0.419100 14 6 0 -2.669227 -0.095538 -1.061423 15 1 0 -3.049045 -0.843258 -1.742856 16 1 0 -3.224900 0.831626 -1.096919 17 6 0 -1.586633 1.961968 0.797283 18 1 0 -1.192722 2.703684 1.476367 19 1 0 -2.424763 2.321498 0.219471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391005 0.000000 3 C 2.488007 1.488086 0.000000 4 C 2.883765 2.511868 1.486893 0.000000 5 C 2.419483 2.751120 2.504765 1.479175 0.000000 6 C 1.411305 2.401415 2.864968 2.477336 1.386048 7 H 1.084390 2.160249 3.461648 3.964490 3.400424 8 H 2.166028 1.091702 2.211444 3.488324 3.828687 9 H 3.411789 3.837612 3.481503 2.192288 1.090476 10 H 2.165389 3.386832 3.951172 3.453847 2.155032 11 O 4.401962 4.028234 3.644746 3.049849 2.993304 12 O 2.488459 1.921879 2.498914 2.945639 2.875227 13 S 3.137085 2.946397 3.043756 2.730650 2.328754 14 C 3.655950 2.458428 1.339983 2.498418 3.770944 15 H 4.018157 2.722058 2.135854 3.495946 4.640182 16 H 4.573058 3.467628 2.135799 2.789264 4.232054 17 C 4.204599 3.775517 2.490841 1.341367 2.460522 18 H 4.856128 4.646363 3.489032 2.134608 2.728747 19 H 4.902434 4.233046 2.779305 2.138023 3.466597 6 7 8 9 10 6 C 0.000000 7 H 2.171536 0.000000 8 H 3.397413 2.513564 0.000000 9 H 2.154528 4.306427 4.908982 0.000000 10 H 1.090361 2.494092 4.296644 2.492144 0.000000 11 O 3.935574 5.296680 4.698331 3.111071 4.615225 12 O 2.903061 3.163816 2.300302 3.720102 3.745301 13 S 2.836530 3.941643 3.631514 2.798571 3.527140 14 C 4.181497 4.504523 2.687689 4.664347 5.259044 15 H 4.828502 4.678179 2.504514 5.604636 5.885754 16 H 4.883374 5.480359 3.767210 4.959970 5.943919 17 C 3.660035 5.277644 4.669029 2.669053 4.513621 18 H 4.031229 5.909652 5.607580 2.483943 4.696369 19 H 4.573838 5.959158 4.965379 3.747966 5.488120 11 12 13 14 15 11 O 0.000000 12 O 2.632873 0.000000 13 S 1.426036 1.470642 0.000000 14 C 4.459922 3.441068 4.109153 0.000000 15 H 5.206086 3.792422 4.743915 1.080601 0.000000 16 H 4.740661 4.267178 4.687254 1.081511 1.803718 17 C 3.437824 4.082957 3.634983 2.976597 4.057123 18 H 3.643600 4.773766 4.031158 4.056611 5.137133 19 H 4.058102 4.642787 4.378954 2.746364 3.775730 16 17 18 19 16 H 0.000000 17 C 2.747652 0.000000 18 H 3.775731 1.080029 0.000000 19 H 2.143086 1.079626 1.801049 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410068 -2.052284 0.579310 2 6 0 -0.913702 -1.387316 -0.533823 3 6 0 -1.419744 0.004678 -0.390040 4 6 0 -0.770056 0.807154 0.679908 5 6 0 0.269121 0.097504 1.457382 6 6 0 0.205934 -1.280933 1.587943 7 1 0 -0.355930 -3.134971 0.606911 8 1 0 -1.209754 -1.935488 -1.430301 9 1 0 0.824931 0.696057 2.179841 10 1 0 0.730946 -1.784554 2.400111 11 8 0 1.897061 1.496651 -0.628779 12 8 0 0.789771 -0.818268 -1.217915 13 16 0 1.621792 0.110475 -0.438194 14 6 0 -2.405559 0.458084 -1.176263 15 1 0 -2.866418 -0.132064 -1.955386 16 1 0 -2.820190 1.453837 -1.097377 17 6 0 -1.099831 2.078579 0.951928 18 1 0 -0.625822 2.661063 1.728132 19 1 0 -1.857676 2.628653 0.414639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962835 1.1005794 0.9357977 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5246287175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.000547 -0.004265 0.018894 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953751732010E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347010 0.000032530 0.000890408 2 6 -0.001173503 0.000189960 -0.000455965 3 6 -0.000057935 -0.000213320 -0.000016617 4 6 0.000015184 0.000065442 -0.000182876 5 6 -0.000199468 0.000216609 0.000395793 6 6 0.000100344 -0.000565749 -0.000018920 7 1 0.000173501 -0.000006706 -0.000078088 8 1 0.000046682 0.000027488 -0.000057621 9 1 -0.000031515 0.000071725 -0.000014586 10 1 0.000075226 -0.000082026 -0.000011559 11 8 0.000104950 0.000105789 -0.000058966 12 8 0.000544504 0.000171998 0.000069502 13 16 0.000039067 -0.000087440 -0.000387513 14 6 0.000060266 0.000066986 -0.000040204 15 1 -0.000001411 -0.000002548 -0.000003424 16 1 -0.000001449 0.000007286 0.000001212 17 6 -0.000055642 -0.000011473 -0.000022628 18 1 0.000015412 0.000009039 -0.000010719 19 1 -0.000001223 0.000004410 0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173503 RMS 0.000257779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318154 RMS 0.000228546 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.24710 0.00126 0.00986 0.01105 0.01215 Eigenvalues --- 0.01713 0.01903 0.02124 0.02423 0.02604 Eigenvalues --- 0.02775 0.03335 0.04337 0.04492 0.05235 Eigenvalues --- 0.06256 0.07326 0.07586 0.08480 0.08581 Eigenvalues --- 0.09456 0.10012 0.10483 0.10585 0.10653 Eigenvalues --- 0.12163 0.13241 0.13455 0.14278 0.15395 Eigenvalues --- 0.21441 0.22726 0.24042 0.25800 0.26143 Eigenvalues --- 0.26805 0.26910 0.27046 0.27910 0.28139 Eigenvalues --- 0.28504 0.31262 0.32392 0.38514 0.43218 Eigenvalues --- 0.46174 0.49328 0.60441 0.72596 0.77178 Eigenvalues --- 0.78390 Eigenvectors required to have negative eigenvalues: R6 A22 R15 R11 D36 1 -0.73944 -0.34930 0.27807 0.16923 0.15327 R1 D28 A9 D15 R2 1 0.13171 -0.13144 0.12156 0.12055 -0.11894 RFO step: Lambda0=5.404938026D-06 Lambda=-1.06725280D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165082 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62862 0.00091 0.00000 0.00366 0.00366 2.63228 R2 2.66698 -0.00024 0.00000 -0.00136 -0.00136 2.66562 R3 2.04920 0.00003 0.00000 0.00002 0.00002 2.04922 R4 2.81208 -0.00015 0.00000 -0.00110 -0.00110 2.81097 R5 2.06302 0.00002 0.00000 -0.00006 -0.00006 2.06295 R6 3.63183 0.00080 0.00000 -0.00494 -0.00494 3.62689 R7 2.80982 0.00010 0.00000 0.00029 0.00029 2.81011 R8 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R9 2.79524 0.00027 0.00000 0.00038 0.00038 2.79561 R10 2.53482 0.00001 0.00000 0.00003 0.00003 2.53485 R11 2.61925 0.00040 0.00000 0.00219 0.00219 2.62144 R12 2.06070 0.00003 0.00000 -0.00016 -0.00016 2.06054 R13 2.06048 0.00006 0.00000 0.00006 0.00006 2.06054 R14 2.69482 0.00012 0.00000 0.00036 0.00036 2.69517 R15 2.77911 -0.00011 0.00000 0.00139 0.00139 2.78050 R16 2.04204 0.00000 0.00000 0.00004 0.00004 2.04208 R17 2.04376 0.00001 0.00000 0.00005 0.00005 2.04381 R18 2.04096 0.00001 0.00000 0.00003 0.00003 2.04099 R19 2.04020 0.00000 0.00000 -0.00003 -0.00003 2.04017 A1 2.05858 0.00015 0.00000 0.00047 0.00047 2.05905 A2 2.11267 -0.00008 0.00000 -0.00144 -0.00144 2.11123 A3 2.10100 -0.00006 0.00000 0.00047 0.00047 2.10147 A4 2.08631 -0.00006 0.00000 -0.00019 -0.00019 2.08612 A5 2.11213 0.00001 0.00000 -0.00093 -0.00093 2.11120 A6 1.67646 0.00003 0.00000 -0.00227 -0.00227 1.67419 A7 2.04522 0.00005 0.00000 0.00086 0.00085 2.04607 A8 1.62967 0.00031 0.00000 0.00260 0.00260 1.63227 A9 1.66769 -0.00033 0.00000 0.00068 0.00068 1.66837 A10 2.01063 -0.00002 0.00000 -0.00051 -0.00051 2.01012 A11 2.10599 0.00007 0.00000 0.00106 0.00106 2.10705 A12 2.16645 -0.00006 0.00000 -0.00052 -0.00052 2.16593 A13 2.01116 0.00012 0.00000 0.00076 0.00076 2.01192 A14 2.15324 -0.00012 0.00000 -0.00074 -0.00074 2.15250 A15 2.11867 -0.00001 0.00000 -0.00003 -0.00003 2.11864 A16 2.08818 0.00005 0.00000 -0.00001 -0.00001 2.08817 A17 2.02971 -0.00006 0.00000 -0.00108 -0.00108 2.02863 A18 2.10216 0.00005 0.00000 0.00106 0.00106 2.10322 A19 2.08993 -0.00014 0.00000 -0.00083 -0.00083 2.08910 A20 2.08295 0.00001 0.00000 0.00042 0.00042 2.08337 A21 2.10315 0.00014 0.00000 0.00028 0.00028 2.10342 A22 2.09408 0.00132 0.00000 0.00087 0.00087 2.09495 A23 2.28131 0.00009 0.00000 -0.00012 -0.00012 2.28118 A24 2.15557 0.00000 0.00000 -0.00003 -0.00003 2.15555 A25 2.15411 0.00000 0.00000 -0.00005 -0.00005 2.15406 A26 1.97350 0.00000 0.00000 0.00008 0.00008 1.97358 A27 2.15202 -0.00001 0.00000 -0.00006 -0.00006 2.15196 A28 2.15867 0.00001 0.00000 0.00014 0.00014 2.15881 A29 1.97246 0.00000 0.00000 -0.00008 -0.00008 1.97238 D1 -0.53051 0.00003 0.00000 -0.00044 -0.00044 -0.53096 D2 2.91777 0.00002 0.00000 0.00039 0.00039 2.91816 D3 1.16874 0.00039 0.00000 0.00122 0.00122 1.16996 D4 2.76888 0.00002 0.00000 0.00303 0.00303 2.77190 D5 -0.06603 0.00001 0.00000 0.00387 0.00387 -0.06217 D6 -1.81506 0.00038 0.00000 0.00469 0.00469 -1.81037 D7 0.02115 0.00007 0.00000 -0.00046 -0.00046 0.02069 D8 -2.99288 -0.00001 0.00000 0.00072 0.00072 -2.99216 D9 3.00605 0.00008 0.00000 -0.00409 -0.00409 3.00195 D10 -0.00798 0.00000 0.00000 -0.00291 -0.00292 -0.01089 D11 0.51287 -0.00009 0.00000 0.00111 0.00111 0.51398 D12 -2.61297 -0.00006 0.00000 -0.00121 -0.00121 -2.61418 D13 -2.92385 -0.00008 0.00000 0.00000 0.00000 -2.92385 D14 0.23350 -0.00006 0.00000 -0.00232 -0.00232 0.23118 D15 -1.21338 -0.00029 0.00000 0.00225 0.00225 -1.21113 D16 1.94396 -0.00027 0.00000 -0.00006 -0.00006 1.94390 D17 -1.11399 -0.00014 0.00000 -0.00236 -0.00236 -1.11635 D18 0.98371 -0.00015 0.00000 -0.00244 -0.00244 0.98127 D19 3.03871 -0.00010 0.00000 -0.00112 -0.00112 3.03758 D20 -0.01551 -0.00008 0.00000 -0.00134 -0.00134 -0.01685 D21 -3.14052 -0.00003 0.00000 -0.00126 -0.00126 3.14140 D22 3.10971 -0.00010 0.00000 0.00108 0.00108 3.11079 D23 -0.01529 -0.00005 0.00000 0.00116 0.00116 -0.01414 D24 -0.02428 -0.00001 0.00000 0.00101 0.00101 -0.02327 D25 3.11986 -0.00001 0.00000 0.00050 0.00050 3.12036 D26 3.13453 0.00001 0.00000 -0.00152 -0.00152 3.13301 D27 -0.00452 0.00001 0.00000 -0.00203 -0.00203 -0.00655 D28 -0.47347 0.00011 0.00000 0.00042 0.00042 -0.47305 D29 3.04044 -0.00002 0.00000 0.00029 0.00029 3.04074 D30 2.65189 0.00006 0.00000 0.00034 0.00034 2.65223 D31 -0.11737 -0.00007 0.00000 0.00021 0.00021 -0.11716 D32 -3.13944 -0.00001 0.00000 0.00062 0.00062 -3.13882 D33 -0.00788 -0.00003 0.00000 0.00030 0.00030 -0.00758 D34 0.01973 0.00004 0.00000 0.00069 0.00069 0.02042 D35 -3.13190 0.00003 0.00000 0.00037 0.00037 -3.13153 D36 0.49099 -0.00020 0.00000 0.00012 0.00012 0.49111 D37 -2.77967 -0.00013 0.00000 -0.00106 -0.00106 -2.78073 D38 -3.03857 -0.00009 0.00000 -0.00022 -0.00022 -3.03878 D39 -0.02605 -0.00001 0.00000 -0.00140 -0.00140 -0.02744 D40 -1.84936 -0.00020 0.00000 0.00149 0.00149 -1.84787 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.006966 0.001800 NO RMS Displacement 0.001651 0.001200 NO Predicted change in Energy=-2.633731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300182 -2.038718 0.934502 2 6 0 -0.913209 -1.604953 -0.238669 3 6 0 -1.617540 -0.294893 -0.256650 4 6 0 -1.077369 0.726515 0.679431 5 6 0 0.066182 0.283200 1.506663 6 6 0 0.209223 -1.061672 1.815207 7 1 0 -0.083899 -3.089048 1.095590 8 1 0 -1.137597 -2.303873 -1.046691 9 1 0 0.536848 1.046503 2.126982 10 1 0 0.814952 -1.373013 2.666742 11 8 0 1.441345 1.614111 -0.795163 12 8 0 0.678092 -0.894329 -1.042637 13 16 0 1.375431 0.240425 -0.417329 14 6 0 -2.669912 -0.094377 -1.061546 15 1 0 -3.049812 -0.841217 -1.743927 16 1 0 -3.225316 0.833019 -1.095979 17 6 0 -1.587203 1.961679 0.796702 18 1 0 -1.192914 2.703959 1.474975 19 1 0 -2.425622 2.320818 0.219092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392941 0.000000 3 C 2.489015 1.487502 0.000000 4 C 2.883677 2.511095 1.487046 0.000000 5 C 2.419275 2.751456 2.505670 1.479375 0.000000 6 C 1.410586 2.402793 2.866635 2.478491 1.387206 7 H 1.084399 2.161143 3.462356 3.964681 3.400524 8 H 2.167186 1.091668 2.211450 3.488033 3.829053 9 H 3.411922 3.837862 3.481728 2.191687 1.090391 10 H 2.165027 3.388473 3.952920 3.455185 2.156265 11 O 4.400888 4.026907 3.645692 3.050603 2.993459 12 O 2.485100 1.919268 2.499405 2.945216 2.874011 13 S 3.135222 2.945371 3.044709 2.730457 2.327597 14 C 3.657907 2.458652 1.339982 2.498210 3.771534 15 H 4.021002 2.722897 2.135854 3.495852 4.641128 16 H 4.574509 3.467640 2.135792 2.788745 4.232022 17 C 4.204591 3.774537 2.490500 1.341385 2.460695 18 H 4.856137 4.645594 3.488832 2.134603 2.728810 19 H 4.902536 4.231857 2.778717 2.138106 3.466816 6 7 8 9 10 6 C 0.000000 7 H 2.171180 0.000000 8 H 3.398153 2.513195 0.000000 9 H 2.156140 4.307189 4.909275 0.000000 10 H 1.090391 2.494239 4.297502 2.494542 0.000000 11 O 3.935984 5.293489 4.697319 3.111145 4.615199 12 O 2.900881 3.157441 2.298599 3.719310 3.742641 13 S 2.835439 3.937507 3.631096 2.797588 3.525452 14 C 4.183393 4.506523 2.688881 4.663863 5.261113 15 H 4.830874 4.681052 2.506405 5.604601 5.888396 16 H 4.884763 5.482161 3.768434 4.958521 5.945453 17 C 3.661304 5.278172 4.668530 2.668105 4.515259 18 H 4.032583 5.910396 5.607160 2.482811 4.698248 19 H 4.575065 5.959745 4.964774 3.747019 5.489690 11 12 13 14 15 11 O 0.000000 12 O 2.633642 0.000000 13 S 1.426225 1.471380 0.000000 14 C 4.460081 3.442297 4.109976 0.000000 15 H 5.205697 3.793666 4.744743 1.080620 0.000000 16 H 4.741131 4.268861 4.688135 1.081538 1.803803 17 C 3.439032 4.083077 3.635077 2.975350 4.055891 18 H 3.644258 4.773544 4.030659 4.055385 5.135921 19 H 4.059752 4.643509 4.379620 2.744609 3.773794 16 17 18 19 16 H 0.000000 17 C 2.745820 0.000000 18 H 3.773709 1.080046 0.000000 19 H 2.140670 1.079611 1.801002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398726 -2.053913 0.579258 2 6 0 -0.907691 -1.390004 -0.534503 3 6 0 -1.421166 -0.001537 -0.389021 4 6 0 -0.773504 0.803515 0.680432 5 6 0 0.270132 0.099014 1.456996 6 6 0 0.214043 -1.280893 1.587576 7 1 0 -0.336510 -3.136257 0.603433 8 1 0 -1.201828 -1.940071 -1.430409 9 1 0 0.822944 0.701257 2.178561 10 1 0 0.743072 -1.782281 2.398559 11 8 0 1.889919 1.504818 -0.631257 12 8 0 0.791929 -0.816274 -1.216936 13 16 0 1.620812 0.117535 -0.438532 14 6 0 -2.409190 0.448805 -1.174229 15 1 0 -2.867908 -0.142253 -1.953951 16 1 0 -2.828214 1.442599 -1.093501 17 6 0 -1.109232 2.073354 0.952661 18 1 0 -0.636781 2.658413 1.727900 19 1 0 -1.870545 2.619639 0.416438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963615 1.1007159 0.9356884 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5237687192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000053 -0.000405 -0.002252 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953624594723E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085208 0.000308969 -0.000121284 2 6 -0.000021499 -0.000235986 0.000448826 3 6 0.000032384 0.000102221 0.000055055 4 6 -0.000047377 -0.000036276 0.000018069 5 6 -0.000054678 -0.000305048 0.000019089 6 6 -0.000044218 0.000094996 -0.000328293 7 1 0.000012576 0.000009591 -0.000004575 8 1 0.000042401 0.000027450 -0.000036217 9 1 0.000004239 -0.000056198 0.000075326 10 1 -0.000012077 0.000005148 -0.000007397 11 8 0.000038152 0.000027496 -0.000025982 12 8 0.000185516 0.000125359 0.000143704 13 16 -0.000066228 -0.000071483 -0.000187887 14 6 0.000013368 -0.000038274 -0.000038011 15 1 -0.000010538 -0.000004448 0.000008591 16 1 0.000009208 0.000010174 -0.000015420 17 6 -0.000000971 0.000028887 0.000003240 18 1 -0.000001784 0.000000441 -0.000000004 19 1 0.000006734 0.000006980 -0.000006831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448826 RMS 0.000114324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445168 RMS 0.000093407 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20547 -0.00029 0.00193 0.01011 0.01136 Eigenvalues --- 0.01646 0.01884 0.02099 0.02374 0.02591 Eigenvalues --- 0.02802 0.03298 0.04339 0.04496 0.05260 Eigenvalues --- 0.06426 0.07280 0.07841 0.08480 0.08581 Eigenvalues --- 0.09195 0.09961 0.10503 0.10586 0.10653 Eigenvalues --- 0.12135 0.13240 0.13525 0.14291 0.15481 Eigenvalues --- 0.21790 0.22803 0.24042 0.25837 0.26121 Eigenvalues --- 0.26805 0.26923 0.27143 0.27911 0.28142 Eigenvalues --- 0.28518 0.31589 0.32560 0.38665 0.43250 Eigenvalues --- 0.46747 0.49389 0.60910 0.73372 0.77179 Eigenvalues --- 0.78432 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D6 D36 1 -0.75358 -0.32212 0.26463 -0.15312 0.15158 R11 D4 D28 R2 A9 1 0.14970 -0.13917 -0.13192 -0.12764 0.11817 RFO step: Lambda0=9.448977267D-07 Lambda=-3.18920347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07327307 RMS(Int)= 0.01045655 Iteration 2 RMS(Cart)= 0.01695731 RMS(Int)= 0.00232496 Iteration 3 RMS(Cart)= 0.00022690 RMS(Int)= 0.00231696 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00231696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00040 0.00000 -0.00550 -0.00450 2.62778 R2 2.66562 -0.00033 0.00000 -0.03344 -0.03232 2.63330 R3 2.04922 -0.00001 0.00000 0.00416 0.00416 2.05338 R4 2.81097 0.00003 0.00000 0.00806 0.00735 2.81832 R5 2.06295 0.00000 0.00000 0.00332 0.00332 2.06627 R6 3.62689 0.00019 0.00000 -0.11224 -0.11224 3.51465 R7 2.81011 -0.00005 0.00000 -0.00127 -0.00241 2.80770 R8 2.53220 0.00001 0.00000 -0.00045 -0.00045 2.53175 R9 2.79561 -0.00001 0.00000 0.00957 0.00933 2.80494 R10 2.53485 0.00003 0.00000 0.00027 0.00027 2.53512 R11 2.62144 -0.00033 0.00000 0.00537 0.00549 2.62693 R12 2.06054 0.00001 0.00000 0.00427 0.00427 2.06481 R13 2.06054 -0.00001 0.00000 0.00234 0.00234 2.06288 R14 2.69517 0.00004 0.00000 0.00923 0.00923 2.70441 R15 2.78050 -0.00014 0.00000 -0.00463 -0.00463 2.77588 R16 2.04208 0.00000 0.00000 0.00020 0.00020 2.04227 R17 2.04381 0.00000 0.00000 0.00171 0.00171 2.04552 R18 2.04099 0.00000 0.00000 -0.00042 -0.00042 2.04057 R19 2.04017 0.00000 0.00000 -0.00060 -0.00060 2.03957 A1 2.05905 0.00005 0.00000 -0.01386 -0.01912 2.03993 A2 2.11123 -0.00002 0.00000 0.00076 -0.01235 2.09888 A3 2.10147 -0.00002 0.00000 -0.02382 -0.03554 2.06593 A4 2.08612 0.00003 0.00000 0.00316 0.00564 2.09176 A5 2.11120 -0.00003 0.00000 -0.01829 -0.01957 2.09163 A6 1.67419 0.00003 0.00000 -0.07140 -0.07124 1.60295 A7 2.04607 0.00001 0.00000 0.01306 0.01174 2.05782 A8 1.63227 0.00004 0.00000 0.07320 0.07281 1.70508 A9 1.66837 -0.00009 0.00000 0.00865 0.00738 1.67575 A10 2.01012 -0.00005 0.00000 -0.01097 -0.01145 1.99867 A11 2.10705 -0.00003 0.00000 -0.00585 -0.00662 2.10043 A12 2.16593 0.00008 0.00000 0.01769 0.01673 2.18266 A13 2.01192 -0.00011 0.00000 -0.01175 -0.01158 2.00034 A14 2.15250 0.00007 0.00000 0.00497 0.00409 2.15659 A15 2.11864 0.00004 0.00000 0.00769 0.00671 2.12535 A16 2.08817 0.00005 0.00000 -0.00696 -0.00865 2.07952 A17 2.02863 0.00005 0.00000 -0.00529 -0.01151 2.01712 A18 2.10322 -0.00009 0.00000 -0.04272 -0.04689 2.05632 A19 2.08910 0.00006 0.00000 0.00597 0.00942 2.09852 A20 2.08337 -0.00003 0.00000 0.00845 0.00647 2.08985 A21 2.10342 -0.00003 0.00000 -0.01655 -0.01818 2.08524 A22 2.09495 0.00045 0.00000 0.05593 0.05593 2.15088 A23 2.28118 0.00002 0.00000 -0.02395 -0.02395 2.25723 A24 2.15555 0.00000 0.00000 0.00212 0.00211 2.15766 A25 2.15406 0.00000 0.00000 -0.00202 -0.00203 2.15202 A26 1.97358 0.00000 0.00000 -0.00008 -0.00009 1.97349 A27 2.15196 0.00000 0.00000 -0.00025 -0.00025 2.15170 A28 2.15881 0.00000 0.00000 0.00145 0.00145 2.16025 A29 1.97238 0.00000 0.00000 -0.00122 -0.00122 1.97116 D1 -0.53096 -0.00001 0.00000 -0.05013 -0.04980 -0.58076 D2 2.91816 -0.00004 0.00000 -0.04468 -0.04382 2.87434 D3 1.16996 0.00005 0.00000 -0.00618 -0.00616 1.16380 D4 2.77190 0.00000 0.00000 0.21055 0.21062 2.98252 D5 -0.06217 -0.00002 0.00000 0.21600 0.21660 0.15444 D6 -1.81037 0.00007 0.00000 0.25449 0.25426 -1.55611 D7 0.02069 0.00004 0.00000 0.01440 0.01320 0.03388 D8 -2.99216 0.00001 0.00000 0.03439 0.03350 -2.95865 D9 3.00195 0.00003 0.00000 -0.24240 -0.23996 2.76200 D10 -0.01089 0.00000 0.00000 -0.22241 -0.21965 -0.23054 D11 0.51398 -0.00004 0.00000 0.03692 0.03757 0.55154 D12 -2.61418 -0.00002 0.00000 -0.03180 -0.03041 -2.64460 D13 -2.92385 -0.00002 0.00000 0.02628 0.02628 -2.89757 D14 0.23118 0.00000 0.00000 -0.04244 -0.04170 0.18947 D15 -1.21113 -0.00010 0.00000 0.07655 0.07670 -1.13443 D16 1.94390 -0.00008 0.00000 0.00783 0.00872 1.95262 D17 -1.11635 -0.00011 0.00000 -0.19428 -0.19419 -1.31054 D18 0.98127 -0.00007 0.00000 -0.18906 -0.18949 0.79177 D19 3.03758 -0.00007 0.00000 -0.16431 -0.16397 2.87362 D20 -0.01685 0.00001 0.00000 0.00892 0.00969 -0.00716 D21 3.14140 0.00002 0.00000 -0.05309 -0.05218 3.08922 D22 3.11079 -0.00001 0.00000 0.08005 0.08115 -3.09124 D23 -0.01414 0.00000 0.00000 0.01804 0.01927 0.00514 D24 -0.02327 0.00000 0.00000 0.07914 0.07937 0.05610 D25 3.12036 0.00001 0.00000 0.07021 0.07044 -3.09239 D26 3.13301 0.00002 0.00000 0.00428 0.00405 3.13706 D27 -0.00655 0.00003 0.00000 -0.00465 -0.00488 -0.01143 D28 -0.47305 0.00004 0.00000 -0.03626 -0.03564 -0.50869 D29 3.04074 0.00006 0.00000 0.12810 0.12919 -3.11326 D30 2.65223 0.00003 0.00000 0.02441 0.02498 2.67721 D31 -0.11716 0.00005 0.00000 0.18877 0.18981 0.07264 D32 -3.13882 -0.00001 0.00000 0.02503 0.02528 -3.11354 D33 -0.00758 -0.00001 0.00000 0.02235 0.02260 0.01501 D34 0.02042 0.00000 0.00000 -0.04047 -0.04072 -0.02030 D35 -3.13153 0.00000 0.00000 -0.04316 -0.04341 3.10825 D36 0.49111 -0.00002 0.00000 0.02937 0.02933 0.52044 D37 -2.78073 0.00001 0.00000 0.01105 0.01092 -2.76982 D38 -3.03878 -0.00001 0.00000 -0.13362 -0.13129 3.11311 D39 -0.02744 0.00002 0.00000 -0.15194 -0.14970 -0.17714 D40 -1.84787 -0.00008 0.00000 0.16618 0.16618 -1.68169 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.299687 0.001800 NO RMS Displacement 0.073885 0.001200 NO Predicted change in Energy=-1.402397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329286 -2.043863 0.948362 2 6 0 -0.926300 -1.589199 -0.222325 3 6 0 -1.649796 -0.285065 -0.228579 4 6 0 -1.099338 0.729821 0.706576 5 6 0 0.071298 0.272288 1.496167 6 6 0 0.193748 -1.077476 1.805287 7 1 0 0.069840 -3.053014 1.003238 8 1 0 -1.125359 -2.288739 -1.038776 9 1 0 0.471712 0.997045 2.209107 10 1 0 0.820041 -1.381270 2.646194 11 8 0 1.321492 1.570680 -0.941613 12 8 0 0.699751 -0.975032 -0.884049 13 16 0 1.356292 0.246544 -0.399831 14 6 0 -2.665329 -0.078471 -1.077653 15 1 0 -3.044964 -0.833273 -1.751535 16 1 0 -3.194242 0.862879 -1.153761 17 6 0 -1.572797 1.981104 0.805668 18 1 0 -1.153147 2.722690 1.468967 19 1 0 -2.402119 2.356487 0.225848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390560 0.000000 3 C 2.494456 1.491392 0.000000 4 C 2.888731 2.504128 1.485770 0.000000 5 C 2.413527 2.722784 2.499511 1.484311 0.000000 6 C 1.393481 2.372252 2.857128 2.479024 1.390112 7 H 1.086600 2.153383 3.483685 3.970495 3.361639 8 H 2.154627 1.093422 2.223997 3.486924 3.796944 9 H 3.387949 3.815097 3.476624 2.190252 1.092652 10 H 2.154673 3.364721 3.945387 3.450049 2.148821 11 O 4.400227 3.943955 3.575019 3.046964 3.031762 12 O 2.357764 1.859872 2.534969 2.945053 2.759745 13 S 3.147183 2.934568 3.057532 2.736387 2.290564 14 C 3.663960 2.457256 1.339745 2.507816 3.773157 15 H 4.016203 2.720045 2.136919 3.503004 4.634752 16 H 4.590866 3.467538 2.135193 2.804849 4.246724 17 C 4.215097 3.771179 2.492211 1.341525 2.469795 18 H 4.865162 4.637275 3.489257 2.134399 2.739430 19 H 4.917494 4.236430 2.783934 2.138779 3.474966 6 7 8 9 10 6 C 0.000000 7 H 2.135741 0.000000 8 H 3.360937 2.486451 0.000000 9 H 2.131659 4.244832 4.888329 0.000000 10 H 1.091631 2.461064 4.264632 2.443104 0.000000 11 O 3.978693 5.169877 4.570737 3.313340 4.673095 12 O 2.738442 2.876917 2.254061 3.675419 3.555575 13 S 2.822602 3.809284 3.604788 2.855222 3.495084 14 C 4.181348 4.545236 2.694124 4.669106 5.264231 15 H 4.816625 4.713601 2.512228 5.603906 5.880356 16 H 4.898920 5.535440 3.771763 4.976555 5.965763 17 C 3.670807 5.299022 4.672658 2.667963 4.518713 18 H 4.045800 5.922108 5.603924 2.483108 4.703384 19 H 4.585330 5.998135 4.980714 3.747039 5.496473 11 12 13 14 15 11 O 0.000000 12 O 2.621169 0.000000 13 S 1.431110 1.468932 0.000000 14 C 4.316590 3.487846 4.091273 0.000000 15 H 5.049842 3.846494 4.729077 1.080725 0.000000 16 H 4.575788 4.314376 4.653562 1.082442 1.804592 17 C 3.405634 4.093697 3.611300 2.997061 4.077657 18 H 3.641684 4.758473 3.990112 4.076576 5.157081 19 H 3.980670 4.685348 4.355340 2.774421 3.807606 16 17 18 19 16 H 0.000000 17 C 2.778286 0.000000 18 H 3.808368 1.079825 0.000000 19 H 2.182119 1.079296 1.799828 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180206 -2.107193 0.496909 2 6 0 -0.739810 -1.438739 -0.586451 3 6 0 -1.426559 -0.131410 -0.377845 4 6 0 -0.867800 0.689005 0.727696 5 6 0 0.272955 0.065862 1.444321 6 6 0 0.351433 -1.320151 1.516572 7 1 0 0.189537 -3.122494 0.382228 8 1 0 -0.941112 -1.980101 -1.514878 9 1 0 0.678352 0.643715 2.278364 10 1 0 0.951368 -1.783973 2.301814 11 8 0 1.609303 1.726833 -0.711353 12 8 0 0.916113 -0.770027 -1.105940 13 16 0 1.596039 0.328539 -0.406931 14 6 0 -2.418025 0.250178 -1.194119 15 1 0 -2.804304 -0.364648 -1.994584 16 1 0 -2.918915 1.206418 -1.114148 17 6 0 -1.308328 1.918356 1.034811 18 1 0 -0.882205 2.520763 1.823193 19 1 0 -2.114633 2.413800 0.515883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903187 1.1285561 0.9422189 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6300263586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 -0.013991 0.000294 -0.055982 Ang= -6.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143995977976E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014804176 -0.007144723 0.001122766 2 6 -0.002600914 0.001279605 -0.010674155 3 6 0.002579064 -0.001577701 -0.003769188 4 6 0.003796839 0.001608839 -0.002507877 5 6 -0.007312069 0.009383939 0.003216124 6 6 0.004107892 -0.000494272 0.011119545 7 1 -0.008295954 -0.004422800 0.003677773 8 1 -0.001973590 0.001025498 -0.000808845 9 1 0.003276962 0.002176024 -0.004485279 10 1 -0.000529626 -0.000576556 0.000842321 11 8 -0.000525281 -0.001132512 0.001871471 12 8 -0.007905238 -0.008405609 -0.012353512 13 16 0.001964962 0.009346319 0.009491825 14 6 -0.000743933 0.000876946 0.002044312 15 1 0.000552206 0.000196447 -0.000442943 16 1 -0.000441748 -0.000412771 0.000644969 17 6 -0.000412832 -0.001361002 0.000629314 18 1 -0.000029779 -0.000060353 0.000073577 19 1 -0.000311139 -0.000305320 0.000307802 ------------------------------------------------------------------- Cartesian Forces: Max 0.014804176 RMS 0.004883146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022961368 RMS 0.004310824 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20455 0.00184 0.00950 0.01011 0.01596 Eigenvalues --- 0.01667 0.01890 0.02113 0.02389 0.02602 Eigenvalues --- 0.02836 0.03296 0.04340 0.04496 0.05264 Eigenvalues --- 0.06431 0.07364 0.08149 0.08492 0.08584 Eigenvalues --- 0.09278 0.09818 0.10115 0.10588 0.10651 Eigenvalues --- 0.12175 0.13243 0.13514 0.14348 0.15481 Eigenvalues --- 0.22198 0.23034 0.24053 0.25840 0.26246 Eigenvalues --- 0.26806 0.26923 0.27161 0.27913 0.28144 Eigenvalues --- 0.28569 0.31639 0.32638 0.38675 0.43272 Eigenvalues --- 0.46767 0.49403 0.60983 0.73997 0.77179 Eigenvalues --- 0.78451 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 0.76620 0.30948 -0.26089 -0.15297 -0.14973 D28 R2 A9 D6 D4 1 0.13513 0.13172 -0.11948 0.11745 0.11315 RFO step: Lambda0=1.517815060D-03 Lambda=-8.81982473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05191446 RMS(Int)= 0.00344608 Iteration 2 RMS(Cart)= 0.00524552 RMS(Int)= 0.00096682 Iteration 3 RMS(Cart)= 0.00004712 RMS(Int)= 0.00096653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62778 0.01615 0.00000 0.01091 0.01127 2.63905 R2 2.63330 0.01302 0.00000 0.02763 0.02810 2.66139 R3 2.05338 0.00125 0.00000 -0.00230 -0.00230 2.05107 R4 2.81832 -0.00122 0.00000 -0.00756 -0.00792 2.81040 R5 2.06627 0.00031 0.00000 -0.00291 -0.00291 2.06335 R6 3.51465 -0.00536 0.00000 0.10850 0.10850 3.62315 R7 2.80770 0.00079 0.00000 0.00097 0.00050 2.80820 R8 2.53175 -0.00084 0.00000 0.00079 0.00079 2.53254 R9 2.80494 -0.00151 0.00000 -0.00892 -0.00896 2.79598 R10 2.53512 -0.00127 0.00000 -0.00010 -0.00010 2.53502 R11 2.62693 0.01101 0.00000 -0.00008 0.00002 2.62695 R12 2.06481 -0.00028 0.00000 -0.00325 -0.00325 2.06156 R13 2.06288 0.00051 0.00000 -0.00186 -0.00186 2.06102 R14 2.70441 -0.00174 0.00000 -0.00715 -0.00715 2.69725 R15 2.77588 0.01122 0.00000 0.01151 0.01151 2.78739 R16 2.04227 -0.00005 0.00000 -0.00017 -0.00017 2.04211 R17 2.04552 -0.00019 0.00000 -0.00126 -0.00126 2.04425 R18 2.04057 -0.00001 0.00000 0.00033 0.00033 2.04090 R19 2.03957 -0.00003 0.00000 0.00039 0.00039 2.03996 A1 2.03993 -0.00215 0.00000 0.01506 0.01278 2.05271 A2 2.09888 0.00106 0.00000 0.01462 0.00950 2.10838 A3 2.06593 0.00262 0.00000 0.03145 0.02673 2.09266 A4 2.09176 -0.00172 0.00000 -0.00634 -0.00540 2.08636 A5 2.09163 0.00367 0.00000 0.02433 0.02381 2.11544 A6 1.60295 0.00287 0.00000 0.05168 0.05165 1.65459 A7 2.05782 -0.00197 0.00000 -0.01651 -0.01701 2.04080 A8 1.70508 -0.00650 0.00000 -0.05220 -0.05239 1.65268 A9 1.67575 0.00382 0.00000 -0.00370 -0.00478 1.67097 A10 1.99867 0.00299 0.00000 0.01266 0.01235 2.01102 A11 2.10043 0.00033 0.00000 0.00445 0.00417 2.10460 A12 2.18266 -0.00333 0.00000 -0.01485 -0.01515 2.16750 A13 2.00034 0.00353 0.00000 0.00785 0.00791 2.00825 A14 2.15659 -0.00220 0.00000 -0.00330 -0.00371 2.15288 A15 2.12535 -0.00131 0.00000 -0.00289 -0.00330 2.12205 A16 2.07952 -0.00065 0.00000 0.00983 0.00892 2.08843 A17 2.01712 -0.00080 0.00000 0.00771 0.00483 2.02195 A18 2.05632 0.00242 0.00000 0.03708 0.03502 2.09134 A19 2.09852 -0.00198 0.00000 -0.00887 -0.00750 2.09102 A20 2.08985 0.00042 0.00000 -0.00415 -0.00500 2.08485 A21 2.08524 0.00156 0.00000 0.01576 0.01504 2.10027 A22 2.15088 -0.02296 0.00000 -0.05117 -0.05117 2.09971 A23 2.25723 0.00191 0.00000 0.01937 0.01937 2.27660 A24 2.15766 -0.00010 0.00000 -0.00124 -0.00124 2.15641 A25 2.15202 0.00001 0.00000 0.00123 0.00123 2.15325 A26 1.97349 0.00009 0.00000 0.00003 0.00003 1.97352 A27 2.15170 0.00005 0.00000 0.00020 0.00020 2.15190 A28 2.16025 -0.00019 0.00000 -0.00120 -0.00120 2.15906 A29 1.97116 0.00014 0.00000 0.00102 0.00102 1.97219 D1 -0.58076 0.00214 0.00000 0.04361 0.04361 -0.53715 D2 2.87434 0.00257 0.00000 0.04121 0.04155 2.91589 D3 1.16380 -0.00394 0.00000 0.01257 0.01227 1.17607 D4 2.98252 -0.00236 0.00000 -0.11974 -0.11952 2.86300 D5 0.15444 -0.00192 0.00000 -0.12214 -0.12158 0.03286 D6 -1.55611 -0.00843 0.00000 -0.15078 -0.15086 -1.70696 D7 0.03388 -0.00171 0.00000 -0.01753 -0.01801 0.01588 D8 -2.95865 -0.00179 0.00000 -0.04001 -0.04025 -2.99891 D9 2.76200 0.00234 0.00000 0.13854 0.13934 2.90133 D10 -0.23054 0.00225 0.00000 0.11605 0.11709 -0.11345 D11 0.55154 0.00063 0.00000 -0.02289 -0.02264 0.52890 D12 -2.64460 0.00040 0.00000 0.01978 0.02046 -2.62413 D13 -2.89757 0.00120 0.00000 -0.01333 -0.01350 -2.91107 D14 0.18947 0.00097 0.00000 0.02934 0.02960 0.21908 D15 -1.13443 0.00146 0.00000 -0.05112 -0.05099 -1.18542 D16 1.95262 0.00123 0.00000 -0.00845 -0.00789 1.94473 D17 -1.31054 0.00633 0.00000 0.12997 0.13019 -1.18035 D18 0.79177 0.00433 0.00000 0.12650 0.12611 0.91788 D19 2.87362 0.00184 0.00000 0.09848 0.09865 2.97226 D20 -0.00716 -0.00112 0.00000 -0.02014 -0.01972 -0.02688 D21 3.08922 -0.00059 0.00000 0.02105 0.02149 3.11071 D22 -3.09124 -0.00103 0.00000 -0.06588 -0.06532 3.12662 D23 0.00514 -0.00049 0.00000 -0.02468 -0.02411 -0.01897 D24 0.05610 -0.00060 0.00000 -0.05014 -0.04999 0.00611 D25 -3.09239 -0.00072 0.00000 -0.04691 -0.04676 -3.13915 D26 3.13706 -0.00063 0.00000 -0.00172 -0.00187 3.13519 D27 -0.01143 -0.00075 0.00000 0.00151 0.00136 -0.01007 D28 -0.50869 -0.00056 0.00000 0.03556 0.03577 -0.47292 D29 -3.11326 -0.00314 0.00000 -0.07883 -0.07820 3.09172 D30 2.67721 -0.00106 0.00000 -0.00480 -0.00462 2.67260 D31 0.07264 -0.00363 0.00000 -0.11919 -0.11859 -0.04595 D32 -3.11354 -0.00042 0.00000 -0.01696 -0.01684 -3.13038 D33 0.01501 0.00008 0.00000 -0.01405 -0.01394 0.00108 D34 -0.02030 0.00027 0.00000 0.02737 0.02726 0.00696 D35 3.10825 0.00077 0.00000 0.03028 0.03016 3.13842 D36 0.52044 0.00020 0.00000 -0.02074 -0.02088 0.49956 D37 -2.76982 0.00019 0.00000 0.00000 -0.00016 -2.76998 D38 3.11311 0.00183 0.00000 0.08706 0.08812 -3.08196 D39 -0.17714 0.00182 0.00000 0.10779 0.10883 -0.06831 D40 -1.68169 0.00258 0.00000 -0.09539 -0.09539 -1.77708 Item Value Threshold Converged? Maximum Force 0.022961 0.000450 NO RMS Force 0.004311 0.000300 NO Maximum Displacement 0.232802 0.001800 NO RMS Displacement 0.051490 0.001200 NO Predicted change in Energy=-4.610213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307380 -2.048387 0.940361 2 6 0 -0.919755 -1.605259 -0.233910 3 6 0 -1.626075 -0.296528 -0.243702 4 6 0 -1.078919 0.725347 0.686189 5 6 0 0.065484 0.275368 1.508976 6 6 0 0.201539 -1.072805 1.819387 7 1 0 -0.014535 -3.087023 1.056673 8 1 0 -1.146152 -2.295483 -1.049101 9 1 0 0.508199 1.029641 2.161052 10 1 0 0.801799 -1.383124 2.675483 11 8 0 1.369185 1.622466 -0.821086 12 8 0 0.694466 -0.918063 -1.007243 13 16 0 1.363753 0.254603 -0.413436 14 6 0 -2.669454 -0.090860 -1.059238 15 1 0 -3.055448 -0.839885 -1.735805 16 1 0 -3.214053 0.842713 -1.104908 17 6 0 -1.568403 1.970453 0.784502 18 1 0 -1.163649 2.715505 1.453435 19 1 0 -2.399105 2.335457 0.199666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396523 0.000000 3 C 2.491981 1.487199 0.000000 4 C 2.890238 2.510705 1.486036 0.000000 5 C 2.421195 2.746835 2.502062 1.479567 0.000000 6 C 1.408348 2.399340 2.863409 2.481343 1.390121 7 H 1.085381 2.163482 3.474896 3.975467 3.393620 8 H 2.173143 1.091880 2.207899 3.484418 3.823754 9 H 3.410207 3.836351 3.478029 2.187867 1.090930 10 H 2.164141 3.387870 3.949292 3.455437 2.157196 11 O 4.403263 4.000279 3.603816 3.011630 2.990568 12 O 2.464647 1.917287 2.520755 2.951847 2.855039 13 S 3.151065 2.950546 3.044934 2.719821 2.319827 14 C 3.661926 2.456831 1.340164 2.498502 3.769580 15 H 4.021718 2.720785 2.136520 3.496094 4.638169 16 H 4.581521 3.466267 2.135702 2.789373 4.231978 17 C 4.214919 3.774072 2.489926 1.341473 2.463283 18 H 4.867351 4.644956 3.488044 2.134613 2.732787 19 H 4.913454 4.231513 2.778757 2.138235 3.468783 6 7 8 9 10 6 C 0.000000 7 H 2.164600 0.000000 8 H 3.396974 2.518209 0.000000 9 H 2.151989 4.294162 4.909013 0.000000 10 H 1.090647 2.488016 4.301098 2.484406 0.000000 11 O 3.949681 5.255468 4.661463 3.160045 4.645589 12 O 2.873457 3.076819 2.299328 3.723753 3.713526 13 S 2.845743 3.902225 3.634093 2.821461 3.541096 14 C 4.182499 4.527988 2.679723 4.660823 5.260009 15 H 4.827174 4.700502 2.497147 5.601804 5.884975 16 H 4.887431 5.509281 3.758671 4.955462 5.947502 17 C 3.669482 5.297797 4.662468 2.663136 4.521078 18 H 4.043383 5.928509 5.601160 2.477485 4.706925 19 H 4.582913 5.985309 4.957309 3.742273 5.495753 11 12 13 14 15 11 O 0.000000 12 O 2.635183 0.000000 13 S 1.427325 1.475025 0.000000 14 C 4.393497 3.464524 4.099167 0.000000 15 H 5.145607 3.820834 4.740876 1.080636 0.000000 16 H 4.657751 4.287936 4.666939 1.081773 1.803974 17 C 3.365774 4.083436 3.602324 2.976693 4.057247 18 H 3.575392 4.765537 3.991116 4.056681 5.137213 19 H 3.968665 4.648892 4.343380 2.746806 3.776193 16 17 18 19 16 H 0.000000 17 C 2.747696 0.000000 18 H 3.775795 1.080000 0.000000 19 H 2.143441 1.079503 1.800757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387170 -2.076058 0.545129 2 6 0 -0.901610 -1.385826 -0.554511 3 6 0 -1.424350 -0.005205 -0.374543 4 6 0 -0.770117 0.784457 0.700964 5 6 0 0.280031 0.065813 1.455854 6 6 0 0.224345 -1.319040 1.563176 7 1 0 -0.240454 -3.150826 0.507705 8 1 0 -1.196549 -1.911500 -1.464940 9 1 0 0.802357 0.648364 2.216076 10 1 0 0.753461 -1.830919 2.367867 11 8 0 1.817185 1.547320 -0.638374 12 8 0 0.811232 -0.821393 -1.205338 13 16 0 1.616027 0.148398 -0.438847 14 6 0 -2.407600 0.459153 -1.157889 15 1 0 -2.872364 -0.122472 -1.941140 16 1 0 -2.819791 1.455276 -1.068057 17 6 0 -1.089646 2.057104 0.979925 18 1 0 -0.606626 2.633374 1.755170 19 1 0 -1.847093 2.614528 0.449945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891959 1.1153970 0.9386952 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7977580533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998629 0.006328 -0.003329 0.051846 Ang= 6.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100956385666E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004410774 0.001654507 -0.005075352 2 6 0.001222718 -0.001449634 0.002359138 3 6 0.000493356 0.000186350 -0.001625704 4 6 0.000739023 0.000140759 -0.000794801 5 6 -0.002183151 -0.000475318 0.002327308 6 6 -0.000380015 0.001038198 0.000388844 7 1 -0.003423752 -0.000559770 0.001413425 8 1 0.000538936 -0.000285461 0.000322010 9 1 0.001410782 0.000197888 -0.001289777 10 1 0.000107475 0.000039325 -0.000196714 11 8 0.000204182 -0.000206106 -0.000259030 12 8 -0.001354260 0.001538746 -0.000453947 13 16 -0.001025119 -0.001535841 0.001739080 14 6 -0.000474216 -0.000001772 0.000630112 15 1 0.000202197 0.000092942 -0.000205555 16 1 -0.000144155 -0.000099045 0.000159093 17 6 -0.000303713 -0.000253430 0.000538367 18 1 0.000024786 0.000014194 -0.000018976 19 1 -0.000065850 -0.000036533 0.000042479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005075352 RMS 0.001347418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618696 RMS 0.000753638 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 13 14 15 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21363 0.00207 0.00889 0.01095 0.01606 Eigenvalues --- 0.01671 0.01897 0.02096 0.02493 0.02598 Eigenvalues --- 0.02820 0.03372 0.04340 0.04495 0.05264 Eigenvalues --- 0.06423 0.07347 0.07959 0.08484 0.08582 Eigenvalues --- 0.09264 0.10008 0.10412 0.10587 0.10653 Eigenvalues --- 0.12311 0.13279 0.13556 0.14320 0.15502 Eigenvalues --- 0.22333 0.23477 0.24085 0.25847 0.26326 Eigenvalues --- 0.26806 0.26923 0.27171 0.27913 0.28143 Eigenvalues --- 0.28583 0.31684 0.32654 0.38689 0.43344 Eigenvalues --- 0.47100 0.49424 0.61603 0.73970 0.77180 Eigenvalues --- 0.78448 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 -0.75721 -0.30797 0.25380 0.16158 0.14642 D28 D4 D6 R2 D11 1 -0.13833 -0.13718 -0.12985 -0.12841 0.11479 RFO step: Lambda0=3.429658772D-05 Lambda=-1.35902760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03177080 RMS(Int)= 0.00116688 Iteration 2 RMS(Cart)= 0.00105514 RMS(Int)= 0.00045538 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00045538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63905 -0.00263 0.00000 -0.02120 -0.02094 2.61811 R2 2.66139 0.00077 0.00000 0.00871 0.00894 2.67033 R3 2.05107 -0.00024 0.00000 -0.00187 -0.00187 2.04920 R4 2.81040 0.00023 0.00000 0.00202 0.00193 2.81233 R5 2.06335 -0.00017 0.00000 -0.00055 -0.00055 2.06280 R6 3.62315 -0.00232 0.00000 0.01063 0.01063 3.63378 R7 2.80820 0.00008 0.00000 0.00304 0.00281 2.81101 R8 2.53254 -0.00003 0.00000 -0.00054 -0.00054 2.53201 R9 2.79598 -0.00025 0.00000 0.00009 -0.00002 2.79596 R10 2.53502 -0.00009 0.00000 -0.00021 -0.00021 2.53481 R11 2.62695 -0.00064 0.00000 -0.01226 -0.01229 2.61466 R12 2.06156 -0.00006 0.00000 -0.00122 -0.00122 2.06034 R13 2.06102 -0.00011 0.00000 -0.00068 -0.00068 2.06034 R14 2.69725 -0.00012 0.00000 -0.00244 -0.00244 2.69481 R15 2.78739 -0.00116 0.00000 -0.02130 -0.02130 2.76609 R16 2.04211 -0.00001 0.00000 0.00000 0.00000 2.04210 R17 2.04425 -0.00002 0.00000 -0.00060 -0.00060 2.04366 R18 2.04090 0.00001 0.00000 0.00010 0.00010 2.04101 R19 2.03996 0.00002 0.00000 0.00040 0.00040 2.04037 A1 2.05271 0.00021 0.00000 0.01238 0.01135 2.06406 A2 2.10838 -0.00031 0.00000 0.00161 -0.00102 2.10736 A3 2.09266 0.00041 0.00000 0.01282 0.01033 2.10299 A4 2.08636 0.00024 0.00000 0.00050 0.00089 2.08724 A5 2.11544 -0.00011 0.00000 -0.00363 -0.00396 2.11148 A6 1.65459 -0.00087 0.00000 0.00362 0.00375 1.65834 A7 2.04080 -0.00006 0.00000 0.00886 0.00860 2.04940 A8 1.65268 -0.00036 0.00000 -0.01672 -0.01683 1.63585 A9 1.67097 0.00102 0.00000 -0.00620 -0.00614 1.66483 A10 2.01102 -0.00008 0.00000 -0.00067 -0.00080 2.01022 A11 2.10460 0.00031 0.00000 0.00428 0.00407 2.10867 A12 2.16750 -0.00023 0.00000 -0.00325 -0.00343 2.16407 A13 2.00825 0.00003 0.00000 0.00621 0.00616 2.01442 A14 2.15288 0.00009 0.00000 -0.00019 -0.00029 2.15258 A15 2.12205 -0.00012 0.00000 -0.00594 -0.00603 2.11602 A16 2.08843 -0.00033 0.00000 -0.00098 -0.00126 2.08717 A17 2.02195 0.00029 0.00000 0.00953 0.00872 2.03067 A18 2.09134 0.00037 0.00000 0.01536 0.01469 2.10603 A19 2.09102 0.00010 0.00000 -0.00178 -0.00106 2.08995 A20 2.08485 -0.00011 0.00000 -0.00431 -0.00469 2.08016 A21 2.10027 0.00000 0.00000 0.00586 0.00553 2.10581 A22 2.09971 -0.00362 0.00000 -0.00193 -0.00193 2.09778 A23 2.27660 -0.00034 0.00000 0.00463 0.00463 2.28123 A24 2.15641 -0.00003 0.00000 -0.00138 -0.00139 2.15502 A25 2.15325 0.00003 0.00000 0.00134 0.00133 2.15458 A26 1.97352 0.00000 0.00000 0.00007 0.00006 1.97357 A27 2.15190 0.00001 0.00000 0.00031 0.00031 2.15221 A28 2.15906 -0.00002 0.00000 -0.00031 -0.00031 2.15875 A29 1.97219 0.00001 0.00000 0.00000 0.00000 1.97219 D1 -0.53715 0.00036 0.00000 0.01582 0.01583 -0.52132 D2 2.91589 0.00011 0.00000 -0.00715 -0.00704 2.90885 D3 1.17607 -0.00053 0.00000 -0.00140 -0.00138 1.17469 D4 2.86300 -0.00107 0.00000 -0.10158 -0.10140 2.76160 D5 0.03286 -0.00132 0.00000 -0.12455 -0.12427 -0.09141 D6 -1.70696 -0.00196 0.00000 -0.11880 -0.11861 -1.82557 D7 0.01588 -0.00025 0.00000 0.00589 0.00580 0.02167 D8 -2.99891 -0.00012 0.00000 0.00749 0.00735 -2.99156 D9 2.90133 0.00106 0.00000 0.12046 0.12097 3.02231 D10 -0.11345 0.00118 0.00000 0.12207 0.12253 0.00907 D11 0.52890 -0.00031 0.00000 -0.02780 -0.02757 0.50133 D12 -2.62413 -0.00005 0.00000 0.00521 0.00546 -2.61867 D13 -2.91107 -0.00009 0.00000 -0.00791 -0.00765 -2.91873 D14 0.21908 0.00017 0.00000 0.02510 0.02538 0.24446 D15 -1.18542 0.00087 0.00000 -0.02232 -0.02224 -1.20766 D16 1.94473 0.00113 0.00000 0.01070 0.01079 1.95552 D17 -1.18035 0.00095 0.00000 0.05127 0.05103 -1.12932 D18 0.91788 0.00102 0.00000 0.04987 0.05004 0.96792 D19 2.97226 0.00105 0.00000 0.05534 0.05542 3.02768 D20 -0.02688 0.00026 0.00000 0.01417 0.01430 -0.01258 D21 3.11071 0.00039 0.00000 0.03738 0.03751 -3.13496 D22 3.12662 -0.00001 0.00000 -0.02025 -0.01997 3.10665 D23 -0.01897 0.00011 0.00000 0.00296 0.00324 -0.01573 D24 0.00611 -0.00040 0.00000 -0.03681 -0.03679 -0.03068 D25 -3.13915 -0.00034 0.00000 -0.02840 -0.02837 3.11567 D26 3.13519 -0.00011 0.00000 -0.00068 -0.00071 3.13448 D27 -0.01007 -0.00006 0.00000 0.00773 0.00771 -0.00236 D28 -0.47292 0.00012 0.00000 0.00668 0.00672 -0.46620 D29 3.09172 -0.00079 0.00000 -0.05591 -0.05583 3.03589 D30 2.67260 0.00000 0.00000 -0.01609 -0.01598 2.65662 D31 -0.04595 -0.00091 0.00000 -0.07868 -0.07853 -0.12447 D32 -3.13038 -0.00004 0.00000 -0.01230 -0.01222 3.14058 D33 0.00108 0.00000 0.00000 -0.01238 -0.01230 -0.01122 D34 0.00696 0.00009 0.00000 0.01241 0.01233 0.01929 D35 3.13842 0.00014 0.00000 0.01233 0.01225 -3.13252 D36 0.49956 0.00003 0.00000 -0.01803 -0.01797 0.48159 D37 -2.76998 -0.00011 0.00000 -0.02040 -0.02031 -2.79029 D38 -3.08196 0.00094 0.00000 0.04543 0.04564 -3.03631 D39 -0.06831 0.00081 0.00000 0.04306 0.04331 -0.02500 D40 -1.77708 -0.00071 0.00000 -0.06177 -0.06177 -1.83885 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.150283 0.001800 NO RMS Displacement 0.031992 0.001200 NO Predicted change in Energy=-7.358510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298394 -2.033089 0.927350 2 6 0 -0.915181 -1.606211 -0.237468 3 6 0 -1.616866 -0.293973 -0.259078 4 6 0 -1.078689 0.726948 0.679438 5 6 0 0.063969 0.286554 1.509786 6 6 0 0.212385 -1.055721 1.810891 7 1 0 -0.094061 -3.085105 1.092933 8 1 0 -1.131364 -2.305291 -1.047479 9 1 0 0.535686 1.050645 2.128146 10 1 0 0.822441 -1.371328 2.657620 11 8 0 1.442263 1.603309 -0.802638 12 8 0 0.689687 -0.902864 -1.029487 13 16 0 1.377876 0.232840 -0.413744 14 6 0 -2.670948 -0.092328 -1.061280 15 1 0 -3.051099 -0.838076 -1.744740 16 1 0 -3.226108 0.835174 -1.094278 17 6 0 -1.591106 1.960755 0.799425 18 1 0 -1.200635 2.701459 1.481632 19 1 0 -2.428358 2.320436 0.220267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385443 0.000000 3 C 2.484050 1.488220 0.000000 4 C 2.878910 2.512187 1.487523 0.000000 5 C 2.418943 2.755757 2.508206 1.479558 0.000000 6 C 1.413078 2.402129 2.865518 2.474867 1.383617 7 H 1.084392 2.152053 3.455038 3.958815 3.401004 8 H 2.160528 1.091588 2.214201 3.489912 3.832243 9 H 3.412773 3.841879 3.484295 2.193112 1.090285 10 H 2.165187 3.384677 3.951967 3.454021 2.154386 11 O 4.387042 4.022186 3.640523 3.052828 2.996805 12 O 2.466358 1.922912 2.506883 2.950231 2.873003 13 S 3.121354 2.944706 3.044657 2.733843 2.330065 14 C 3.653795 2.460331 1.339880 2.497319 3.772758 15 H 4.018147 2.724710 2.135477 3.495188 4.643315 16 H 4.570057 3.469131 2.135929 2.787326 4.231635 17 C 4.199793 3.775616 2.490962 1.341361 2.459031 18 H 4.851517 4.646807 3.489403 2.134733 2.726129 19 H 4.897948 4.232940 2.779105 2.138142 3.465722 6 7 8 9 10 6 C 0.000000 7 H 2.174344 0.000000 8 H 3.396670 2.503092 0.000000 9 H 2.154519 4.309603 4.911818 0.000000 10 H 1.090287 2.495045 4.291550 2.495702 0.000000 11 O 3.926013 5.285329 4.686220 3.117180 4.605001 12 O 2.884256 3.143421 2.298554 3.716256 3.719118 13 S 2.822723 3.930068 3.624916 2.799874 3.509294 14 C 4.182237 4.498633 2.695870 4.664904 5.260212 15 H 4.831170 4.673927 2.514811 5.606384 5.888076 16 H 4.882492 5.473774 3.775270 4.957977 5.944421 17 C 3.657154 5.271432 4.671356 2.667779 4.514519 18 H 4.027585 5.904229 5.609701 2.481527 4.697168 19 H 4.571875 5.952341 4.968573 3.746722 5.489764 11 12 13 14 15 11 O 0.000000 12 O 2.626545 0.000000 13 S 1.426032 1.463752 0.000000 14 C 4.456522 3.457145 4.113152 0.000000 15 H 5.199829 3.809102 4.747023 1.080635 0.000000 16 H 4.740124 4.284673 4.692824 1.081458 1.803745 17 C 3.449015 4.092341 3.643120 2.973791 4.054357 18 H 3.661794 4.782278 4.041689 4.053822 5.134395 19 H 4.067225 4.655508 4.387191 2.742744 3.771639 16 17 18 19 16 H 0.000000 17 C 2.743406 0.000000 18 H 3.771058 1.080054 0.000000 19 H 2.137858 1.079715 1.800979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349638 -2.050381 0.585949 2 6 0 -0.877253 -1.413492 -0.525557 3 6 0 -1.420249 -0.034179 -0.393453 4 6 0 -0.795144 0.792499 0.673586 5 6 0 0.262977 0.120486 1.459633 6 6 0 0.244840 -1.256609 1.592583 7 1 0 -0.274369 -3.131569 0.621645 8 1 0 -1.149048 -1.977249 -1.419911 9 1 0 0.801773 0.741268 2.175908 10 1 0 0.788283 -1.744102 2.402364 11 8 0 1.854077 1.536544 -0.648451 12 8 0 0.821680 -0.815077 -1.198696 13 16 0 1.618766 0.146322 -0.435194 14 6 0 -2.419108 0.388583 -1.180111 15 1 0 -2.862913 -0.217084 -1.957271 16 1 0 -2.861142 1.372731 -1.105226 17 6 0 -1.163635 2.054600 0.939230 18 1 0 -0.710135 2.654217 1.714675 19 1 0 -1.935511 2.579865 0.396930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2991976 1.1010332 0.9359462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6485342886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.011870 0.003487 -0.007124 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.965319550255E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363792 -0.002371343 0.005588009 2 6 -0.003098161 0.001600261 -0.003509629 3 6 0.000212674 -0.000037194 0.000386791 4 6 -0.000057500 0.000290567 -0.000174554 5 6 -0.000765608 0.000661997 0.000151774 6 6 0.000065978 -0.001898357 0.000708388 7 1 0.001129969 -0.000127112 0.000256336 8 1 -0.000715878 0.000138593 -0.000180441 9 1 -0.000087591 0.000079775 0.000105523 10 1 0.000071127 -0.000020159 0.000088632 11 8 0.000248932 0.000201522 0.000133605 12 8 -0.000104813 -0.002001677 -0.003169462 13 16 0.002611408 0.003600394 0.000037778 14 6 0.000261128 -0.000200658 -0.000353745 15 1 -0.000057385 -0.000023819 0.000049477 16 1 -0.000000143 0.000014211 0.000006237 17 6 -0.000099924 0.000092997 -0.000119408 18 1 0.000040682 0.000014812 -0.000045171 19 1 -0.000018686 -0.000014811 0.000039861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005588009 RMS 0.001345154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006304403 RMS 0.001231556 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 19 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20474 -0.00493 0.00584 0.01081 0.01331 Eigenvalues --- 0.01638 0.01893 0.02044 0.02356 0.02527 Eigenvalues --- 0.02746 0.03302 0.04330 0.04489 0.05085 Eigenvalues --- 0.06408 0.07506 0.07928 0.08478 0.08582 Eigenvalues --- 0.09040 0.09970 0.10584 0.10607 0.10659 Eigenvalues --- 0.12363 0.13355 0.13831 0.14322 0.15511 Eigenvalues --- 0.22359 0.23656 0.24217 0.25846 0.26612 Eigenvalues --- 0.26808 0.26924 0.27234 0.27918 0.28139 Eigenvalues --- 0.28701 0.32043 0.33036 0.38680 0.44313 Eigenvalues --- 0.47844 0.49795 0.63063 0.74246 0.77186 Eigenvalues --- 0.78477 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 0.76866 0.30281 -0.25554 -0.15803 -0.14744 D28 R2 D4 R1 D11 1 0.13964 0.13195 0.10914 -0.10544 -0.10541 RFO step: Lambda0=5.656609039D-05 Lambda=-4.93651187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12428892 RMS(Int)= 0.00635551 Iteration 2 RMS(Cart)= 0.01039254 RMS(Int)= 0.00059490 Iteration 3 RMS(Cart)= 0.00006531 RMS(Int)= 0.00059359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61811 0.00630 0.00000 0.04289 0.04325 2.66136 R2 2.67033 -0.00045 0.00000 0.00189 0.00242 2.67275 R3 2.04920 0.00038 0.00000 -0.00239 -0.00239 2.04681 R4 2.81233 -0.00055 0.00000 -0.01285 -0.01290 2.79943 R5 2.06280 0.00019 0.00000 -0.00207 -0.00207 2.06073 R6 3.63378 0.00419 0.00000 0.03713 0.03713 3.67091 R7 2.81101 0.00007 0.00000 -0.00295 -0.00349 2.80753 R8 2.53201 -0.00001 0.00000 0.00108 0.00108 2.53309 R9 2.79596 0.00059 0.00000 -0.00794 -0.00834 2.78762 R10 2.53481 0.00010 0.00000 0.00217 0.00217 2.53697 R11 2.61466 0.00167 0.00000 0.00574 0.00588 2.62054 R12 2.06034 0.00008 0.00000 -0.00271 -0.00271 2.05763 R13 2.06034 0.00011 0.00000 0.00016 0.00016 2.06050 R14 2.69481 0.00017 0.00000 -0.00044 -0.00044 2.69438 R15 2.76609 0.00437 0.00000 0.03118 0.03118 2.79727 R16 2.04210 0.00001 0.00000 -0.00012 -0.00012 2.04199 R17 2.04366 0.00001 0.00000 0.00009 0.00009 2.04375 R18 2.04101 0.00000 0.00000 -0.00019 -0.00019 2.04082 R19 2.04037 -0.00001 0.00000 0.00014 0.00014 2.04050 A1 2.06406 -0.00046 0.00000 -0.01786 -0.01907 2.04498 A2 2.10736 0.00090 0.00000 0.01646 0.01485 2.12221 A3 2.10299 -0.00044 0.00000 0.01392 0.01231 2.11529 A4 2.08724 -0.00049 0.00000 -0.01344 -0.01367 2.07357 A5 2.11148 0.00030 0.00000 0.00800 0.00758 2.11906 A6 1.65834 0.00274 0.00000 -0.03069 -0.03034 1.62801 A7 2.04940 -0.00002 0.00000 0.01087 0.01135 2.06076 A8 1.63585 -0.00055 0.00000 0.05324 0.05303 1.68888 A9 1.66483 -0.00151 0.00000 -0.04037 -0.04051 1.62432 A10 2.01022 0.00029 0.00000 0.00892 0.00596 2.01619 A11 2.10867 -0.00050 0.00000 -0.01016 -0.01022 2.09846 A12 2.16407 0.00021 0.00000 -0.00041 -0.00049 2.16358 A13 2.01442 0.00027 0.00000 -0.00240 -0.00475 2.00967 A14 2.15258 -0.00027 0.00000 0.00144 0.00234 2.15493 A15 2.11602 0.00000 0.00000 0.00155 0.00246 2.11848 A16 2.08717 0.00067 0.00000 0.01965 0.01830 2.10547 A17 2.03067 -0.00035 0.00000 0.00333 0.00391 2.03458 A18 2.10603 -0.00031 0.00000 -0.01228 -0.01206 2.09397 A19 2.08995 -0.00035 0.00000 0.00996 0.00989 2.09984 A20 2.08016 0.00020 0.00000 -0.00289 -0.00291 2.07724 A21 2.10581 0.00016 0.00000 -0.00990 -0.01002 2.09579 A22 2.09778 0.00478 0.00000 0.01240 0.01240 2.11018 A23 2.28123 0.00078 0.00000 0.00717 0.00717 2.28840 A24 2.15502 0.00002 0.00000 0.00055 0.00054 2.15556 A25 2.15458 -0.00002 0.00000 0.00020 0.00019 2.15477 A26 1.97357 0.00000 0.00000 -0.00077 -0.00078 1.97279 A27 2.15221 -0.00001 0.00000 -0.00057 -0.00057 2.15164 A28 2.15875 0.00001 0.00000 0.00073 0.00073 2.15948 A29 1.97219 0.00000 0.00000 -0.00018 -0.00018 1.97201 D1 -0.52132 -0.00012 0.00000 -0.02329 -0.02283 -0.54416 D2 2.90885 0.00074 0.00000 -0.04684 -0.04655 2.86230 D3 1.17469 0.00076 0.00000 0.01847 0.01889 1.19358 D4 2.76160 -0.00005 0.00000 -0.12447 -0.12441 2.63719 D5 -0.09141 0.00081 0.00000 -0.14802 -0.14812 -0.23954 D6 -1.82557 0.00083 0.00000 -0.08271 -0.08268 -1.90826 D7 0.02167 0.00005 0.00000 -0.00175 -0.00178 0.01989 D8 -2.99156 -0.00006 0.00000 0.02390 0.02353 -2.96803 D9 3.02231 0.00009 0.00000 0.09939 0.09959 3.12189 D10 0.00907 -0.00001 0.00000 0.12504 0.12490 0.13397 D11 0.50133 0.00042 0.00000 0.10032 0.10038 0.60171 D12 -2.61867 0.00050 0.00000 0.18159 0.18147 -2.43720 D13 -2.91873 -0.00036 0.00000 0.12276 0.12286 -2.79587 D14 0.24446 -0.00028 0.00000 0.20403 0.20395 0.44840 D15 -1.20766 -0.00236 0.00000 0.10683 0.10725 -1.10042 D16 1.95552 -0.00229 0.00000 0.18810 0.18833 2.14385 D17 -1.12932 -0.00014 0.00000 -0.13503 -0.13407 -1.26339 D18 0.96792 -0.00037 0.00000 -0.14508 -0.14518 0.82274 D19 3.02768 -0.00065 0.00000 -0.13156 -0.13243 2.89525 D20 -0.01258 -0.00077 0.00000 -0.13784 -0.13765 -0.15023 D21 -3.13496 -0.00045 0.00000 -0.17252 -0.17249 2.97574 D22 3.10665 -0.00086 0.00000 -0.22215 -0.22227 2.88438 D23 -0.01573 -0.00054 0.00000 -0.25683 -0.25711 -0.27284 D24 -0.03068 0.00002 0.00000 -0.07261 -0.07240 -0.10308 D25 3.11567 -0.00004 0.00000 -0.06429 -0.06408 3.05159 D26 3.13448 0.00011 0.00000 0.01600 0.01579 -3.13291 D27 -0.00236 0.00004 0.00000 0.02432 0.02411 0.02175 D28 -0.46620 0.00006 0.00000 0.11272 0.11242 -0.35378 D29 3.03589 0.00010 0.00000 0.08423 0.08369 3.11958 D30 2.65662 -0.00026 0.00000 0.14662 0.14647 2.80308 D31 -0.12447 -0.00022 0.00000 0.11812 0.11773 -0.00674 D32 3.14058 -0.00012 0.00000 -0.01589 -0.01575 3.12483 D33 -0.01122 -0.00013 0.00000 -0.01876 -0.01862 -0.02985 D34 0.01929 0.00022 0.00000 -0.05248 -0.05262 -0.03333 D35 -3.13252 0.00021 0.00000 -0.05535 -0.05549 3.09518 D36 0.48159 -0.00014 0.00000 -0.04094 -0.04160 0.43999 D37 -2.79029 -0.00003 0.00000 -0.06641 -0.06663 -2.85691 D38 -3.03631 -0.00018 0.00000 -0.00754 -0.00827 -3.04458 D39 -0.02500 -0.00007 0.00000 -0.03301 -0.03329 -0.05829 D40 -1.83885 -0.00018 0.00000 0.18007 0.18007 -1.65877 Item Value Threshold Converged? Maximum Force 0.006304 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.387971 0.001800 NO RMS Displacement 0.129515 0.001200 NO Predicted change in Energy=-1.639028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291010 -2.063263 0.885766 2 6 0 -0.875164 -1.583934 -0.302680 3 6 0 -1.607913 -0.296887 -0.269310 4 6 0 -1.060308 0.727555 0.656912 5 6 0 0.010202 0.253157 1.554132 6 6 0 0.165459 -1.099888 1.815258 7 1 0 -0.160901 -3.123207 1.066739 8 1 0 -1.014736 -2.231606 -1.168830 9 1 0 0.443130 0.990511 2.228286 10 1 0 0.766239 -1.427200 2.664278 11 8 0 1.327134 1.710650 -0.758902 12 8 0 0.804034 -0.873951 -0.973323 13 16 0 1.408423 0.339077 -0.377993 14 6 0 -2.753525 -0.154594 -0.950587 15 1 0 -3.148953 -0.908035 -1.616621 16 1 0 -3.371693 0.731347 -0.899273 17 6 0 -1.479389 2.002732 0.681828 18 1 0 -1.089730 2.741302 1.366652 19 1 0 -2.229800 2.400368 0.014962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408331 0.000000 3 C 2.487674 1.481393 0.000000 4 C 2.903939 2.509598 1.485679 0.000000 5 C 2.429660 2.757994 2.499158 1.475144 0.000000 6 C 1.414359 2.408912 2.852206 2.486728 1.386731 7 H 1.083125 2.180560 3.444845 3.975583 3.415650 8 H 2.184831 1.090493 2.214527 3.477362 3.826104 9 H 3.415678 3.843366 3.478816 2.190590 1.088853 10 H 2.164592 3.394350 3.939562 3.465367 2.151190 11 O 4.423318 3.989053 3.589486 2.944637 3.034587 12 O 2.463696 1.942561 2.578008 2.949281 2.878988 13 S 3.202561 2.986371 3.084566 2.704917 2.386527 14 C 3.616517 2.447660 1.340452 2.495842 3.752075 15 H 3.970432 2.711715 2.136247 3.493787 4.624100 16 H 4.526237 3.456748 2.136595 2.786436 4.205363 17 C 4.241008 3.768092 2.491873 1.342507 2.457805 18 H 4.894186 4.641162 3.489338 2.135363 2.726878 19 H 4.943806 4.220261 2.782578 2.139653 3.463693 6 7 8 9 10 6 C 0.000000 7 H 2.181883 0.000000 8 H 3.402709 2.553773 0.000000 9 H 2.148828 4.317027 4.903857 0.000000 10 H 1.090370 2.507621 4.302519 2.477866 0.000000 11 O 3.984333 5.377117 4.603670 3.197398 4.677486 12 O 2.869671 3.186238 2.278020 3.722469 3.679628 13 S 2.902745 4.066626 3.620157 2.854618 3.575969 14 C 4.130853 4.427637 2.717534 4.651355 5.203414 15 H 4.774927 4.586486 2.550928 5.593822 5.824462 16 H 4.820118 5.388132 3.795654 4.939804 5.872028 17 C 3.690045 5.306771 4.644400 2.666871 4.553833 18 H 4.065893 5.945178 5.582482 2.481399 4.743930 19 H 4.607616 5.991366 4.932842 3.745805 5.535830 11 12 13 14 15 11 O 0.000000 12 O 2.645708 0.000000 13 S 1.425802 1.480251 0.000000 14 C 4.490841 3.629630 4.230057 0.000000 15 H 5.256286 4.005133 4.884584 1.080573 0.000000 16 H 4.801845 4.474277 4.824429 1.081506 1.803268 17 C 3.168214 4.028504 3.497202 2.990361 4.067293 18 H 3.379564 4.704453 3.880108 4.064976 5.143732 19 H 3.704909 4.571873 4.200000 2.781080 3.801636 16 17 18 19 16 H 0.000000 17 C 2.774368 0.000000 18 H 3.792320 1.079956 0.000000 19 H 2.219319 1.079788 1.800850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735751 -2.006747 0.482095 2 6 0 -1.101439 -1.206500 -0.617575 3 6 0 -1.410224 0.224055 -0.388035 4 6 0 -0.613466 0.888153 0.675634 5 6 0 0.227894 -0.014200 1.484288 6 6 0 -0.044409 -1.372765 1.540642 7 1 0 -0.940091 -3.070220 0.502851 8 1 0 -1.397739 -1.649191 -1.569103 9 1 0 0.838012 0.450870 2.256988 10 1 0 0.396110 -1.986266 2.327069 11 8 0 2.011708 1.287580 -0.597081 12 8 0 0.738213 -0.954805 -1.188428 13 16 0 1.658802 -0.083028 -0.424449 14 6 0 -2.431993 0.805730 -1.031818 15 1 0 -3.011591 0.312896 -1.799163 16 1 0 -2.753962 1.821139 -0.844906 17 6 0 -0.626860 2.212939 0.892634 18 1 0 -0.057978 2.690839 1.676401 19 1 0 -1.195464 2.912192 0.297926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3058137 1.1100841 0.9161478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2950317768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996050 -0.016884 -0.002714 0.087129 Ang= -10.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121008532521E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014090765 0.008006977 -0.008796528 2 6 0.013426779 -0.008602897 0.012796246 3 6 -0.002895420 0.000294146 0.001981291 4 6 0.000897038 0.001519956 -0.000228287 5 6 0.000856785 -0.003568796 0.001062828 6 6 0.001558173 0.001775740 -0.003552409 7 1 0.004227505 0.001226963 -0.002786151 8 1 -0.001925176 -0.000900138 0.001467940 9 1 0.000338746 0.000633041 -0.000335334 10 1 -0.001105640 -0.000391277 0.000789731 11 8 0.001204342 -0.000866113 -0.001287520 12 8 0.003180632 0.012247657 0.000446154 13 16 -0.005610214 -0.011427534 0.000010988 14 6 0.001385475 0.001135072 -0.001987835 15 1 -0.000211594 -0.000142079 0.000304128 16 1 0.000256142 0.000028602 -0.000002138 17 6 -0.001685953 -0.000808710 0.000119295 18 1 0.000407932 0.000127637 -0.000359548 19 1 -0.000214789 -0.000288247 0.000357150 ------------------------------------------------------------------- Cartesian Forces: Max 0.014090765 RMS 0.004551034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016874925 RMS 0.002495116 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 16 18 19 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20369 -0.00130 0.00525 0.01092 0.01164 Eigenvalues --- 0.01646 0.01800 0.01972 0.02240 0.02530 Eigenvalues --- 0.02740 0.03288 0.04339 0.04493 0.05141 Eigenvalues --- 0.06427 0.07475 0.07766 0.08477 0.08581 Eigenvalues --- 0.09077 0.09933 0.10585 0.10617 0.10660 Eigenvalues --- 0.12372 0.13373 0.13789 0.14226 0.15488 Eigenvalues --- 0.22331 0.23767 0.24300 0.25846 0.26667 Eigenvalues --- 0.26809 0.26924 0.27220 0.27919 0.28142 Eigenvalues --- 0.28668 0.32092 0.33179 0.38685 0.44551 Eigenvalues --- 0.48114 0.50249 0.63662 0.74341 0.77182 Eigenvalues --- 0.78495 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 0.76683 0.29837 -0.25784 -0.16386 -0.14719 D28 R2 D11 R1 D15 1 0.14634 0.13390 -0.10693 -0.10656 -0.10523 RFO step: Lambda0=9.443706248D-05 Lambda=-4.15836209D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09845374 RMS(Int)= 0.03030838 Iteration 2 RMS(Cart)= 0.06086792 RMS(Int)= 0.00332233 Iteration 3 RMS(Cart)= 0.00363849 RMS(Int)= 0.00111330 Iteration 4 RMS(Cart)= 0.00000987 RMS(Int)= 0.00111330 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66136 -0.01687 0.00000 0.00699 0.00750 2.66886 R2 2.67275 -0.00100 0.00000 -0.02076 -0.01996 2.65279 R3 2.04681 -0.00116 0.00000 0.00290 0.00290 2.04971 R4 2.79943 0.00212 0.00000 0.00602 0.00562 2.80505 R5 2.06073 -0.00038 0.00000 -0.00066 -0.00066 2.06008 R6 3.67091 -0.00079 0.00000 -0.05948 -0.05948 3.61143 R7 2.80753 -0.00072 0.00000 0.00438 0.00363 2.81115 R8 2.53309 -0.00026 0.00000 -0.00260 -0.00260 2.53049 R9 2.78762 -0.00028 0.00000 0.00913 0.00880 2.79642 R10 2.53697 -0.00045 0.00000 -0.00178 -0.00178 2.53519 R11 2.62054 -0.00293 0.00000 0.01682 0.01707 2.63761 R12 2.05763 0.00036 0.00000 0.00162 0.00162 2.05925 R13 2.06050 0.00012 0.00000 -0.00163 -0.00163 2.05887 R14 2.69438 -0.00056 0.00000 -0.00012 -0.00012 2.69426 R15 2.79727 -0.01239 0.00000 0.00778 0.00778 2.80505 R16 2.04199 -0.00001 0.00000 0.00011 0.00011 2.04210 R17 2.04375 -0.00012 0.00000 -0.00026 -0.00026 2.04349 R18 2.04082 0.00001 0.00000 0.00078 0.00078 2.04160 R19 2.04050 -0.00018 0.00000 -0.00038 -0.00038 2.04012 A1 2.04498 0.00228 0.00000 0.00980 0.00570 2.05069 A2 2.12221 -0.00159 0.00000 -0.00021 -0.00640 2.11581 A3 2.11529 -0.00076 0.00000 -0.01633 -0.02214 2.09315 A4 2.07357 0.00018 0.00000 -0.02724 -0.02731 2.04626 A5 2.11906 0.00043 0.00000 -0.00034 -0.00078 2.11828 A6 1.62801 -0.00151 0.00000 0.08882 0.08910 1.71711 A7 2.06076 -0.00077 0.00000 0.01731 0.01690 2.07766 A8 1.68888 0.00135 0.00000 -0.03232 -0.03156 1.65732 A9 1.62432 0.00085 0.00000 -0.01850 -0.01853 1.60579 A10 2.01619 0.00014 0.00000 -0.01616 -0.01788 1.99830 A11 2.09846 0.00031 0.00000 0.01069 0.01133 2.10979 A12 2.16358 -0.00039 0.00000 0.00286 0.00360 2.16718 A13 2.00967 -0.00163 0.00000 -0.00235 -0.00427 2.00540 A14 2.15493 -0.00066 0.00000 -0.00111 -0.00075 2.15418 A15 2.11848 0.00229 0.00000 0.00418 0.00456 2.12304 A16 2.10547 -0.00161 0.00000 -0.01317 -0.01430 2.09117 A17 2.03458 0.00029 0.00000 -0.01006 -0.01077 2.02381 A18 2.09397 0.00135 0.00000 0.00135 0.00063 2.09461 A19 2.09984 0.00054 0.00000 -0.01402 -0.01323 2.08662 A20 2.07724 -0.00052 0.00000 0.02319 0.02257 2.09982 A21 2.09579 0.00005 0.00000 -0.00472 -0.00534 2.09044 A22 2.11018 -0.00156 0.00000 0.01739 0.01739 2.12757 A23 2.28840 -0.00132 0.00000 -0.00228 -0.00228 2.28612 A24 2.15556 0.00015 0.00000 -0.00045 -0.00046 2.15510 A25 2.15477 -0.00025 0.00000 -0.00011 -0.00011 2.15466 A26 1.97279 0.00011 0.00000 0.00050 0.00050 1.97329 A27 2.15164 0.00006 0.00000 0.00005 0.00003 2.15167 A28 2.15948 -0.00015 0.00000 -0.00006 -0.00007 2.15941 A29 1.97201 0.00010 0.00000 -0.00010 -0.00012 1.97189 D1 -0.54416 -0.00085 0.00000 -0.04434 -0.04374 -0.58789 D2 2.86230 -0.00002 0.00000 -0.00209 -0.00194 2.86036 D3 1.19358 -0.00013 0.00000 -0.03526 -0.03566 1.15792 D4 2.63719 0.00137 0.00000 0.14740 0.14813 2.78533 D5 -0.23954 0.00220 0.00000 0.18965 0.18993 -0.04961 D6 -1.90826 0.00209 0.00000 0.15648 0.15621 -1.75205 D7 0.01989 0.00094 0.00000 -0.05131 -0.05177 -0.03188 D8 -2.96803 0.00038 0.00000 -0.08387 -0.08470 -3.05274 D9 3.12189 -0.00129 0.00000 -0.24185 -0.24067 2.88123 D10 0.13397 -0.00185 0.00000 -0.27442 -0.27361 -0.13963 D11 0.60171 0.00010 0.00000 0.11188 0.11222 0.71393 D12 -2.43720 -0.00040 0.00000 0.13867 0.13896 -2.29825 D13 -2.79587 -0.00052 0.00000 0.06864 0.06893 -2.72693 D14 0.44840 -0.00103 0.00000 0.09543 0.09567 0.54407 D15 -1.10042 0.00105 0.00000 0.03277 0.03273 -1.06769 D16 2.14385 0.00055 0.00000 0.05956 0.05947 2.20332 D17 -1.26339 0.00233 0.00000 0.31532 0.31570 -0.94769 D18 0.82274 0.00244 0.00000 0.29834 0.29784 1.12059 D19 2.89525 0.00196 0.00000 0.30878 0.30891 -3.07903 D20 -0.15023 0.00109 0.00000 -0.08848 -0.08815 -0.23838 D21 2.97574 0.00118 0.00000 -0.03683 -0.03673 2.93901 D22 2.88438 0.00166 0.00000 -0.11594 -0.11544 2.76894 D23 -0.27284 0.00175 0.00000 -0.06429 -0.06402 -0.33686 D24 -0.10308 0.00063 0.00000 -0.00725 -0.00745 -0.11053 D25 3.05159 0.00042 0.00000 -0.00135 -0.00155 3.05003 D26 -3.13291 0.00004 0.00000 0.02301 0.02322 -3.10970 D27 0.02175 -0.00017 0.00000 0.02891 0.02911 0.05087 D28 -0.35378 0.00036 0.00000 -0.00217 -0.00182 -0.35560 D29 3.11958 -0.00001 0.00000 0.06894 0.06884 -3.09477 D30 2.80308 0.00030 0.00000 -0.05258 -0.05218 2.75091 D31 -0.00674 -0.00007 0.00000 0.01852 0.01848 0.01174 D32 3.12483 0.00045 0.00000 0.01509 0.01509 3.13992 D33 -0.02985 0.00036 0.00000 0.00379 0.00379 -0.02606 D34 -0.03333 0.00051 0.00000 0.06979 0.06979 0.03646 D35 3.09518 0.00042 0.00000 0.05849 0.05849 -3.12952 D36 0.43999 -0.00008 0.00000 0.07732 0.07750 0.51749 D37 -2.85691 0.00044 0.00000 0.11268 0.11273 -2.74418 D38 -3.04458 0.00008 0.00000 0.00154 0.00166 -3.04292 D39 -0.05829 0.00059 0.00000 0.03690 0.03689 -0.02140 D40 -1.65877 -0.00369 0.00000 -0.40178 -0.40178 -2.06055 Item Value Threshold Converged? Maximum Force 0.016875 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.834171 0.001800 NO RMS Displacement 0.140033 0.001200 NO Predicted change in Energy=-3.428368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306387 -2.041795 0.856904 2 6 0 -0.856378 -1.559162 -0.351057 3 6 0 -1.642278 -0.301633 -0.285207 4 6 0 -1.062021 0.742601 0.601262 5 6 0 0.006668 0.266949 1.507609 6 6 0 0.111347 -1.093068 1.803510 7 1 0 -0.013206 -3.080379 0.965899 8 1 0 -0.960644 -2.203252 -1.224381 9 1 0 0.412467 1.007431 2.196432 10 1 0 0.617246 -1.411164 2.714504 11 8 0 1.768558 1.643328 -0.569870 12 8 0 0.714267 -0.735257 -1.062748 13 16 0 1.487699 0.272765 -0.295256 14 6 0 -2.846765 -0.212814 -0.863520 15 1 0 -3.269482 -0.990943 -1.482863 16 1 0 -3.489352 0.652158 -0.772593 17 6 0 -1.489530 2.014034 0.623512 18 1 0 -1.067393 2.770230 1.269394 19 1 0 -2.273319 2.394107 -0.014238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412301 0.000000 3 C 2.473294 1.484370 0.000000 4 C 2.896411 2.499462 1.487598 0.000000 5 C 2.419033 2.744844 2.501299 1.479800 0.000000 6 C 1.403797 2.407466 2.839772 2.488348 1.395765 7 H 1.084662 2.181608 3.455512 3.980973 3.390936 8 H 2.187663 1.090146 2.227740 3.467174 3.808064 9 H 3.407179 3.832371 3.477665 2.188337 1.089708 10 H 2.168288 3.404576 3.915964 3.453178 2.155334 11 O 4.463318 4.146577 3.936713 3.192967 3.051981 12 O 2.536501 1.911085 2.519107 2.847489 2.848130 13 S 3.146967 2.975527 3.182261 2.743276 2.333196 14 C 3.571911 2.457013 1.339076 2.498742 3.740923 15 H 3.919022 2.725239 2.134789 3.495945 4.610681 16 H 4.477043 3.464128 2.135169 2.790626 4.191643 17 C 4.231318 3.757445 2.492271 1.341567 2.464253 18 H 4.889260 4.627529 3.490504 2.134879 2.734369 19 H 4.930004 4.213016 2.781844 2.138587 3.469750 6 7 8 9 10 6 C 0.000000 7 H 2.160210 0.000000 8 H 3.398499 2.542502 0.000000 9 H 2.158045 4.290175 4.888341 0.000000 10 H 1.089509 2.498272 4.316475 2.481922 0.000000 11 O 3.983358 5.276994 4.761628 3.145755 4.630611 12 O 2.950758 3.184999 2.233038 3.708140 3.838476 13 S 2.857387 3.884173 3.603930 2.811470 3.556959 14 C 4.079010 4.427048 2.765776 4.634101 5.122272 15 H 4.716003 4.578811 2.620542 5.575613 5.735951 16 H 4.758903 5.388671 3.840813 4.915844 5.768994 17 C 3.689077 5.315054 4.634644 2.665506 4.532410 18 H 4.074283 5.952566 5.564695 2.481299 4.733964 19 H 4.599047 6.003231 4.931863 3.744781 5.502863 11 12 13 14 15 11 O 0.000000 12 O 2.648042 0.000000 13 S 1.425741 1.484368 0.000000 14 C 4.983241 3.604661 4.398441 0.000000 15 H 5.758019 4.013991 5.063411 1.080630 0.000000 16 H 5.354357 4.436161 5.014262 1.081371 1.803499 17 C 3.489516 3.906251 3.569320 3.002033 4.078594 18 H 3.563063 4.571831 3.900507 4.076032 5.154662 19 H 4.148393 4.451737 4.327161 2.801099 3.822011 16 17 18 19 16 H 0.000000 17 C 2.793404 0.000000 18 H 3.810751 1.080368 0.000000 19 H 2.255710 1.079586 1.800955 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680907 -1.959776 0.583963 2 6 0 -1.067836 -1.248868 -0.573400 3 6 0 -1.488428 0.163377 -0.394461 4 6 0 -0.659327 0.936514 0.568762 5 6 0 0.232504 0.118245 1.420161 6 6 0 -0.034648 -1.239718 1.601072 7 1 0 -0.678197 -3.044266 0.603095 8 1 0 -1.331256 -1.766666 -1.495850 9 1 0 0.814299 0.663014 2.163266 10 1 0 0.357238 -1.756246 2.476660 11 8 0 2.321990 1.139204 -0.556271 12 8 0 0.674049 -0.820191 -1.232427 13 16 0 1.680854 -0.123738 -0.392995 14 6 0 -2.618461 0.619564 -0.949476 15 1 0 -3.227423 0.037435 -1.626271 16 1 0 -3.006543 1.614525 -0.779745 17 6 0 -0.730462 2.269625 0.701269 18 1 0 -0.128236 2.828657 1.402698 19 1 0 -1.376469 2.897485 0.106312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3828865 1.0377687 0.8760984 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0076945557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.028465 -0.000722 -0.006860 Ang= 3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122199524794E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483414 0.004180159 -0.015473030 2 6 0.011024012 -0.003450117 0.009843722 3 6 -0.003584564 -0.000409550 0.004302341 4 6 0.000610210 0.000214386 0.001347036 5 6 -0.000016933 -0.002992068 0.000284712 6 6 -0.000802237 0.007646724 -0.000757439 7 1 -0.003381569 -0.000164294 -0.000249065 8 1 -0.002356409 -0.000299877 0.000878389 9 1 0.000850345 0.000012276 -0.000356390 10 1 0.000890990 -0.000911088 -0.000498182 11 8 -0.002067908 -0.001176103 0.001329426 12 8 0.003560656 0.001551196 0.006323761 13 16 -0.007511351 -0.004842912 -0.003032166 14 6 0.001787184 0.001406779 -0.003121657 15 1 -0.000096916 -0.000077170 0.000250154 16 1 0.000144629 -0.000028051 0.000094297 17 6 0.000696940 -0.000336102 -0.001373090 18 1 -0.000373459 -0.000160871 0.000263192 19 1 0.000142966 -0.000163317 -0.000056010 ------------------------------------------------------------------- Cartesian Forces: Max 0.015473030 RMS 0.003699127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018280345 RMS 0.003331795 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 16 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20050 0.00225 0.00888 0.01137 0.01310 Eigenvalues --- 0.01642 0.01823 0.01982 0.02231 0.02541 Eigenvalues --- 0.02739 0.03303 0.04342 0.04500 0.05208 Eigenvalues --- 0.06419 0.07521 0.07952 0.08479 0.08582 Eigenvalues --- 0.09192 0.09978 0.10482 0.10587 0.10653 Eigenvalues --- 0.12374 0.13396 0.13780 0.14223 0.15471 Eigenvalues --- 0.22362 0.23755 0.24368 0.25857 0.26711 Eigenvalues --- 0.26814 0.26925 0.27220 0.27920 0.28148 Eigenvalues --- 0.28676 0.32160 0.33329 0.38743 0.44773 Eigenvalues --- 0.48119 0.50531 0.65631 0.74364 0.77181 Eigenvalues --- 0.78496 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 D28 1 -0.76159 -0.29140 0.26558 0.17360 -0.15202 R11 R2 D30 R1 D11 1 0.14678 -0.13564 -0.11338 0.11080 0.10859 RFO step: Lambda0=3.543423857D-04 Lambda=-4.79799189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09458244 RMS(Int)= 0.00302730 Iteration 2 RMS(Cart)= 0.00473548 RMS(Int)= 0.00033578 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00033576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66886 -0.01572 0.00000 -0.05021 -0.05038 2.61848 R2 2.65279 0.00265 0.00000 0.02001 0.02010 2.67289 R3 2.04971 -0.00078 0.00000 -0.00030 -0.00030 2.04941 R4 2.80505 0.00147 0.00000 0.00934 0.00903 2.81408 R5 2.06008 -0.00030 0.00000 0.00296 0.00296 2.06304 R6 3.61143 -0.00859 0.00000 0.02274 0.02274 3.63416 R7 2.81115 -0.00027 0.00000 -0.00054 -0.00062 2.81054 R8 2.53049 -0.00036 0.00000 0.00007 0.00007 2.53055 R9 2.79642 -0.00156 0.00000 -0.00258 -0.00234 2.79407 R10 2.53519 -0.00079 0.00000 -0.00055 -0.00055 2.53465 R11 2.63761 -0.00454 0.00000 -0.02758 -0.02734 2.61028 R12 2.05925 0.00010 0.00000 0.00187 0.00187 2.06112 R13 2.05887 0.00026 0.00000 0.00217 0.00217 2.06105 R14 2.69426 -0.00179 0.00000 -0.00289 -0.00289 2.69137 R15 2.80505 -0.00996 0.00000 -0.03584 -0.03584 2.76920 R16 2.04210 -0.00005 0.00000 -0.00031 -0.00031 2.04178 R17 2.04349 -0.00010 0.00000 -0.00016 -0.00016 2.04333 R18 2.04160 -0.00010 0.00000 -0.00028 -0.00028 2.04132 R19 2.04012 -0.00013 0.00000 0.00019 0.00019 2.04031 A1 2.05069 0.00030 0.00000 0.00993 0.00881 2.05950 A2 2.11581 -0.00142 0.00000 -0.00797 -0.00842 2.10739 A3 2.09315 0.00121 0.00000 0.01122 0.01092 2.10408 A4 2.04626 0.00226 0.00000 0.02916 0.02844 2.07470 A5 2.11828 -0.00066 0.00000 -0.00396 -0.00349 2.11479 A6 1.71711 -0.00384 0.00000 -0.03491 -0.03456 1.68255 A7 2.07766 -0.00125 0.00000 -0.02839 -0.02809 2.04957 A8 1.65732 -0.00253 0.00000 -0.00757 -0.00714 1.65018 A9 1.60579 0.00502 0.00000 0.05050 0.05058 1.65637 A10 1.99830 -0.00085 0.00000 0.00816 0.00625 2.00456 A11 2.10979 0.00045 0.00000 -0.00245 -0.00297 2.10682 A12 2.16718 0.00059 0.00000 0.00392 0.00342 2.17060 A13 2.00540 -0.00067 0.00000 0.00458 0.00412 2.00951 A14 2.15418 -0.00073 0.00000 -0.00555 -0.00549 2.14869 A15 2.12304 0.00144 0.00000 0.00184 0.00191 2.12495 A16 2.09117 -0.00090 0.00000 0.00984 0.00919 2.10036 A17 2.02381 0.00069 0.00000 0.00621 0.00555 2.02936 A18 2.09461 0.00063 0.00000 0.00746 0.00681 2.10142 A19 2.08662 0.00075 0.00000 0.00358 0.00351 2.09013 A20 2.09982 -0.00134 0.00000 -0.02144 -0.02142 2.07840 A21 2.09044 0.00049 0.00000 0.01721 0.01724 2.10769 A22 2.12757 -0.01828 0.00000 -0.03581 -0.03581 2.09176 A23 2.28612 -0.00004 0.00000 0.01088 0.01088 2.29700 A24 2.15510 0.00010 0.00000 0.00069 0.00066 2.15576 A25 2.15466 -0.00019 0.00000 -0.00082 -0.00086 2.15380 A26 1.97329 0.00010 0.00000 0.00037 0.00034 1.97363 A27 2.15167 0.00015 0.00000 0.00102 0.00100 2.15267 A28 2.15941 -0.00023 0.00000 -0.00171 -0.00173 2.15768 A29 1.97189 0.00009 0.00000 0.00090 0.00089 1.97277 D1 -0.58789 0.00082 0.00000 0.06065 0.06097 -0.52693 D2 2.86036 -0.00025 0.00000 0.07702 0.07711 2.93747 D3 1.15792 -0.00365 0.00000 0.03980 0.03956 1.19748 D4 2.78533 0.00018 0.00000 -0.00479 -0.00427 2.78105 D5 -0.04961 -0.00088 0.00000 0.01158 0.01187 -0.03773 D6 -1.75205 -0.00429 0.00000 -0.02564 -0.02568 -1.77773 D7 -0.03188 -0.00068 0.00000 0.00516 0.00512 -0.02676 D8 -3.05274 0.00029 0.00000 0.01023 0.01001 -3.04272 D9 2.88123 -0.00042 0.00000 0.06705 0.06755 2.94878 D10 -0.13963 0.00055 0.00000 0.07213 0.07244 -0.06719 D11 0.71393 -0.00076 0.00000 -0.09805 -0.09818 0.61575 D12 -2.29825 -0.00234 0.00000 -0.17671 -0.17682 -2.47507 D13 -2.72693 0.00037 0.00000 -0.10988 -0.10971 -2.83665 D14 0.54407 -0.00121 0.00000 -0.18854 -0.18835 0.35572 D15 -1.06769 0.00455 0.00000 -0.05985 -0.05983 -1.12751 D16 2.20332 0.00297 0.00000 -0.13851 -0.13847 2.06486 D17 -0.94769 -0.00150 0.00000 -0.10927 -0.10934 -1.05703 D18 1.12059 -0.00041 0.00000 -0.08721 -0.08744 1.03315 D19 -3.07903 -0.00129 0.00000 -0.11047 -0.11017 3.09399 D20 -0.23838 0.00140 0.00000 0.06776 0.06765 -0.17073 D21 2.93901 0.00021 0.00000 0.04047 0.04036 2.97936 D22 2.76894 0.00302 0.00000 0.14885 0.14903 2.91797 D23 -0.33686 0.00183 0.00000 0.12155 0.12174 -0.21512 D24 -0.11053 0.00105 0.00000 0.05609 0.05599 -0.05454 D25 3.05003 0.00079 0.00000 0.03875 0.03865 3.08868 D26 -3.10970 -0.00058 0.00000 -0.03073 -0.03062 -3.14032 D27 0.05087 -0.00083 0.00000 -0.04807 -0.04796 0.00291 D28 -0.35560 0.00077 0.00000 -0.00057 -0.00062 -0.35622 D29 -3.09477 -0.00050 0.00000 -0.06338 -0.06348 3.12494 D30 2.75091 0.00189 0.00000 0.02602 0.02610 2.77701 D31 0.01174 0.00062 0.00000 -0.03679 -0.03676 -0.02502 D32 3.13992 0.00021 0.00000 0.00383 0.00381 -3.13946 D33 -0.02606 0.00053 0.00000 0.01516 0.01514 -0.01092 D34 0.03646 -0.00101 0.00000 -0.02529 -0.02528 0.01118 D35 -3.12952 -0.00069 0.00000 -0.01396 -0.01395 3.13972 D36 0.51749 -0.00001 0.00000 -0.03722 -0.03727 0.48021 D37 -2.74418 -0.00111 0.00000 -0.04497 -0.04497 -2.78915 D38 -3.04292 0.00130 0.00000 0.02789 0.02793 -3.01498 D39 -0.02140 0.00020 0.00000 0.02015 0.02024 -0.00116 D40 -2.06055 0.00417 0.00000 0.14717 0.14717 -1.91339 Item Value Threshold Converged? Maximum Force 0.018280 0.000450 NO RMS Force 0.003332 0.000300 NO Maximum Displacement 0.450547 0.001800 NO RMS Displacement 0.095341 0.001200 NO Predicted change in Energy=-2.848595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280552 -2.042095 0.875472 2 6 0 -0.878795 -1.586679 -0.288445 3 6 0 -1.635119 -0.304360 -0.253964 4 6 0 -1.067357 0.732129 0.648983 5 6 0 0.016976 0.264322 1.538657 6 6 0 0.161255 -1.081369 1.814851 7 1 0 -0.017435 -3.087824 0.991086 8 1 0 -1.067179 -2.259294 -1.127454 9 1 0 0.457910 1.013397 2.197507 10 1 0 0.717166 -1.414302 2.692151 11 8 0 1.530139 1.658759 -0.633596 12 8 0 0.704977 -0.809086 -1.053554 13 16 0 1.402077 0.269431 -0.347686 14 6 0 -2.769320 -0.160361 -0.951150 15 1 0 -3.170071 -0.923429 -1.602710 16 1 0 -3.377522 0.733133 -0.920551 17 6 0 -1.502954 2.000460 0.673801 18 1 0 -1.092034 2.756637 1.326657 19 1 0 -2.290662 2.374665 0.037241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385641 0.000000 3 C 2.475924 1.489146 0.000000 4 C 2.892522 2.508226 1.487272 0.000000 5 C 2.418243 2.750802 2.503259 1.478560 0.000000 6 C 1.414433 2.400186 2.847929 2.481434 1.381299 7 H 1.084503 2.152342 3.451771 3.976357 3.396749 8 H 2.162792 1.091712 2.215244 3.479130 3.827816 9 H 3.410152 3.837595 3.482379 2.191684 1.090697 10 H 2.165615 3.385374 3.929989 3.459223 2.153740 11 O 4.387734 4.056472 3.743904 3.041487 2.992123 12 O 2.492532 1.923116 2.523913 2.900887 2.888790 13 S 3.109744 2.941264 3.092342 2.702877 2.340261 14 C 3.615445 2.459197 1.339111 2.500729 3.760710 15 H 3.967635 2.723443 2.135051 3.497486 4.629926 16 H 4.529770 3.467668 2.134642 2.792902 4.217832 17 C 4.228143 3.766040 2.488054 1.341277 2.464211 18 H 4.887730 4.638795 3.487550 2.135060 2.736143 19 H 4.924525 4.218020 2.773394 2.137435 3.468860 6 7 8 9 10 6 C 0.000000 7 H 2.176322 0.000000 8 H 3.399076 2.505322 0.000000 9 H 2.149994 4.301327 4.908337 0.000000 10 H 1.090659 2.496785 4.299684 2.491106 0.000000 11 O 3.921358 5.250203 4.726637 3.095370 4.600568 12 O 2.932153 3.145644 2.291092 3.735222 3.794303 13 S 2.835643 3.883103 3.619353 2.814773 3.541846 14 C 4.133678 4.462645 2.708115 4.659052 5.196307 15 H 4.775186 4.620769 2.536249 5.599571 5.813554 16 H 4.826778 5.435463 3.786173 4.950897 5.867671 17 C 3.683648 5.310186 4.645420 2.672258 4.545688 18 H 4.066861 5.951898 5.584160 2.489898 4.747053 19 H 4.595212 5.993010 4.932241 3.751593 5.518320 11 12 13 14 15 11 O 0.000000 12 O 2.635814 0.000000 13 S 1.424211 1.465400 0.000000 14 C 4.679251 3.535827 4.236679 0.000000 15 H 5.449665 3.915436 4.889022 1.080465 0.000000 16 H 5.002426 4.366111 4.836089 1.081284 1.803489 17 C 3.320497 3.968912 3.532577 2.985515 4.063362 18 H 3.453074 4.648552 3.900027 4.063320 5.142209 19 H 3.944751 4.505547 4.268079 2.762678 3.786849 16 17 18 19 16 H 0.000000 17 C 2.768047 0.000000 18 H 3.790511 1.080222 0.000000 19 H 2.189352 1.079686 1.801445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587320 -1.996023 0.566314 2 6 0 -1.048390 -1.286591 -0.531010 3 6 0 -1.460187 0.132774 -0.348303 4 6 0 -0.654636 0.894700 0.642927 5 6 0 0.274995 0.081022 1.455242 6 6 0 0.077199 -1.279495 1.588871 7 1 0 -0.594459 -3.080501 0.568267 8 1 0 -1.395870 -1.799354 -1.429992 9 1 0 0.886784 0.623386 2.177167 10 1 0 0.528966 -1.830422 2.414657 11 8 0 2.096762 1.274403 -0.596540 12 8 0 0.682315 -0.852156 -1.248159 13 16 0 1.624331 -0.061323 -0.451549 14 6 0 -2.519775 0.626935 -1.001215 15 1 0 -3.096184 0.060326 -1.718232 16 1 0 -2.885361 1.635455 -0.865532 17 6 0 -0.759357 2.221738 0.807328 18 1 0 -0.174830 2.779042 1.524698 19 1 0 -1.426124 2.844899 0.230429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3356527 1.0909903 0.9149917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5054356258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.010105 -0.010088 -0.015005 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.995489433859E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001553465 -0.001307354 0.002842812 2 6 -0.004837298 0.000027313 -0.002639602 3 6 0.000599089 -0.000725135 0.000430775 4 6 -0.000995654 -0.000297181 -0.000287368 5 6 -0.000971715 0.002430936 0.001150621 6 6 0.000618093 -0.003442519 0.000533080 7 1 -0.000108763 -0.000032607 0.001067402 8 1 -0.000070413 0.000432669 -0.000357436 9 1 -0.000251213 0.000280906 0.000107531 10 1 0.000592483 0.000213826 -0.000323278 11 8 0.000354653 0.000555732 -0.000387541 12 8 0.001289777 -0.000302627 -0.000566359 13 16 0.002076179 0.001345442 -0.001313178 14 6 0.000415279 0.000602092 -0.000613591 15 1 -0.000017195 -0.000015985 0.000024351 16 1 0.000002038 0.000002631 -0.000054875 17 6 -0.000308676 0.000128351 0.000412524 18 1 0.000076020 0.000047559 -0.000006394 19 1 -0.000016149 0.000055951 -0.000019474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837298 RMS 0.001179810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008964084 RMS 0.001411524 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 12 13 14 16 17 19 23 24 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19891 0.00078 0.01030 0.01123 0.01248 Eigenvalues --- 0.01647 0.01881 0.01993 0.02211 0.02579 Eigenvalues --- 0.02775 0.03319 0.04343 0.04497 0.05204 Eigenvalues --- 0.06423 0.07575 0.07790 0.08478 0.08581 Eigenvalues --- 0.09167 0.09954 0.10583 0.10591 0.10660 Eigenvalues --- 0.12326 0.13405 0.13854 0.14311 0.15535 Eigenvalues --- 0.22358 0.23664 0.24248 0.25856 0.26661 Eigenvalues --- 0.26810 0.26926 0.27240 0.27919 0.28148 Eigenvalues --- 0.28698 0.32113 0.33438 0.38737 0.44810 Eigenvalues --- 0.48420 0.50562 0.65919 0.74560 0.77191 Eigenvalues --- 0.78545 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 0.76125 0.28730 -0.26751 -0.17135 -0.14673 D28 R2 D11 D15 D30 1 0.14467 0.13904 -0.12439 -0.11557 0.11520 RFO step: Lambda0=1.862644749D-04 Lambda=-1.11127134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13613262 RMS(Int)= 0.00537834 Iteration 2 RMS(Cart)= 0.00930148 RMS(Int)= 0.00088418 Iteration 3 RMS(Cart)= 0.00004851 RMS(Int)= 0.00088373 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61848 0.00478 0.00000 0.02319 0.02363 2.64211 R2 2.67289 -0.00013 0.00000 -0.00985 -0.00902 2.66387 R3 2.04941 0.00012 0.00000 -0.00052 -0.00052 2.04890 R4 2.81408 -0.00010 0.00000 -0.00403 -0.00431 2.80977 R5 2.06304 0.00002 0.00000 -0.00097 -0.00097 2.06207 R6 3.63416 0.00461 0.00000 -0.01994 -0.01994 3.61422 R7 2.81054 0.00023 0.00000 0.00019 -0.00064 2.80989 R8 2.53055 0.00006 0.00000 0.00189 0.00189 2.53244 R9 2.79407 0.00074 0.00000 0.00213 0.00170 2.79577 R10 2.53465 0.00031 0.00000 0.00036 0.00036 2.53500 R11 2.61028 0.00276 0.00000 0.01694 0.01731 2.62758 R12 2.06112 0.00016 0.00000 -0.00112 -0.00112 2.06000 R13 2.06105 -0.00002 0.00000 -0.00061 -0.00061 2.06043 R14 2.69137 0.00065 0.00000 0.00383 0.00383 2.69519 R15 2.76920 0.00174 0.00000 0.01623 0.01623 2.78543 R16 2.04178 0.00000 0.00000 0.00033 0.00033 2.04211 R17 2.04333 0.00000 0.00000 0.00042 0.00042 2.04375 R18 2.04132 0.00006 0.00000 -0.00030 -0.00030 2.04102 R19 2.04031 0.00004 0.00000 -0.00008 -0.00008 2.04023 A1 2.05950 0.00009 0.00000 -0.00167 -0.00256 2.05694 A2 2.10739 0.00073 0.00000 0.00735 0.00782 2.11521 A3 2.10408 -0.00075 0.00000 -0.00628 -0.00582 2.09826 A4 2.07470 -0.00090 0.00000 0.01444 0.01260 2.08731 A5 2.11479 0.00055 0.00000 -0.00771 -0.00693 2.10785 A6 1.68255 0.00128 0.00000 0.00118 0.00148 1.68403 A7 2.04957 0.00020 0.00000 -0.00220 -0.00127 2.04830 A8 1.65018 0.00141 0.00000 -0.03189 -0.03178 1.61840 A9 1.65637 -0.00220 0.00000 0.01560 0.01548 1.67185 A10 2.00456 0.00087 0.00000 0.01110 0.00686 2.01142 A11 2.10682 -0.00008 0.00000 -0.00017 0.00141 2.10823 A12 2.17060 -0.00080 0.00000 -0.00865 -0.00706 2.16353 A13 2.00951 0.00034 0.00000 0.00713 0.00307 2.01259 A14 2.14869 0.00009 0.00000 0.00408 0.00608 2.15477 A15 2.12495 -0.00043 0.00000 -0.01129 -0.00928 2.11567 A16 2.10036 -0.00011 0.00000 -0.01485 -0.01726 2.08310 A17 2.02936 -0.00010 0.00000 -0.00109 -0.00013 2.02923 A18 2.10142 0.00024 0.00000 0.00375 0.00448 2.10590 A19 2.09013 -0.00007 0.00000 0.00137 0.00033 2.09046 A20 2.07840 0.00024 0.00000 0.00443 0.00498 2.08338 A21 2.10769 -0.00010 0.00000 -0.00462 -0.00417 2.10352 A22 2.09176 0.00896 0.00000 0.00566 0.00566 2.09742 A23 2.29700 -0.00015 0.00000 -0.01751 -0.01751 2.27949 A24 2.15576 -0.00002 0.00000 -0.00057 -0.00057 2.15518 A25 2.15380 0.00005 0.00000 0.00081 0.00081 2.15461 A26 1.97363 -0.00002 0.00000 -0.00024 -0.00024 1.97339 A27 2.15267 -0.00005 0.00000 -0.00112 -0.00112 2.15155 A28 2.15768 0.00007 0.00000 0.00151 0.00151 2.15918 A29 1.97277 -0.00002 0.00000 -0.00035 -0.00035 1.97242 D1 -0.52693 -0.00009 0.00000 -0.00204 -0.00158 -0.52850 D2 2.93747 0.00042 0.00000 -0.01784 -0.01747 2.92001 D3 1.19748 0.00211 0.00000 -0.03545 -0.03523 1.16224 D4 2.78105 -0.00052 0.00000 0.00268 0.00278 2.78383 D5 -0.03773 -0.00001 0.00000 -0.01312 -0.01311 -0.05085 D6 -1.77773 0.00167 0.00000 -0.03074 -0.03088 -1.80861 D7 -0.02676 0.00084 0.00000 0.04932 0.04903 0.02227 D8 -3.04272 0.00021 0.00000 0.03910 0.03851 -3.00422 D9 2.94878 0.00142 0.00000 0.04597 0.04607 2.99485 D10 -0.06719 0.00079 0.00000 0.03575 0.03555 -0.03164 D11 0.61575 -0.00032 0.00000 -0.11851 -0.11854 0.49721 D12 -2.47507 -0.00003 0.00000 -0.16587 -0.16609 -2.64116 D13 -2.83665 -0.00073 0.00000 -0.10447 -0.10434 -2.94099 D14 0.35572 -0.00044 0.00000 -0.15183 -0.15190 0.20383 D15 -1.12751 -0.00245 0.00000 -0.10414 -0.10387 -1.23138 D16 2.06486 -0.00216 0.00000 -0.15149 -0.15142 1.91343 D17 -1.05703 -0.00041 0.00000 -0.03635 -0.03551 -1.09254 D18 1.03315 -0.00088 0.00000 -0.02703 -0.02781 1.00534 D19 3.09399 -0.00078 0.00000 -0.03159 -0.03166 3.06234 D20 -0.17073 0.00004 0.00000 0.17982 0.18000 0.00927 D21 2.97936 0.00022 0.00000 0.19004 0.19021 -3.11361 D22 2.91797 -0.00024 0.00000 0.22946 0.22955 -3.13566 D23 -0.21512 -0.00006 0.00000 0.23967 0.23976 0.02464 D24 -0.05454 -0.00010 0.00000 0.04535 0.04516 -0.00939 D25 3.08868 -0.00010 0.00000 0.04634 0.04615 3.13482 D26 -3.14032 0.00016 0.00000 -0.00734 -0.00715 3.13572 D27 0.00291 0.00017 0.00000 -0.00635 -0.00616 -0.00325 D28 -0.35622 0.00006 0.00000 -0.13983 -0.13959 -0.49580 D29 3.12494 -0.00010 0.00000 -0.10234 -0.10260 3.02234 D30 2.77701 -0.00011 0.00000 -0.14981 -0.14947 2.62753 D31 -0.02502 -0.00027 0.00000 -0.11232 -0.11248 -0.13750 D32 -3.13946 -0.00003 0.00000 -0.00008 -0.00006 -3.13951 D33 -0.01092 -0.00011 0.00000 0.00467 0.00469 -0.00623 D34 0.01118 0.00015 0.00000 0.01070 0.01068 0.02186 D35 3.13972 0.00008 0.00000 0.01545 0.01542 -3.12804 D36 0.48021 -0.00084 0.00000 0.01966 0.01881 0.49902 D37 -2.78915 -0.00017 0.00000 0.03073 0.03012 -2.75903 D38 -3.01498 -0.00073 0.00000 -0.02053 -0.02099 -3.03598 D39 -0.00116 -0.00007 0.00000 -0.00946 -0.00968 -0.01084 D40 -1.91339 -0.00080 0.00000 0.03414 0.03414 -1.87925 Item Value Threshold Converged? Maximum Force 0.008964 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.405715 0.001800 NO RMS Displacement 0.140921 0.001200 NO Predicted change in Energy=-6.708842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299830 -2.038578 0.946391 2 6 0 -0.919211 -1.609044 -0.231179 3 6 0 -1.616429 -0.296044 -0.257346 4 6 0 -1.081690 0.724789 0.682293 5 6 0 0.073722 0.290292 1.497787 6 6 0 0.215955 -1.055879 1.815537 7 1 0 -0.076929 -3.086378 1.113678 8 1 0 -1.149938 -2.315365 -1.030298 9 1 0 0.550649 1.058548 2.106598 10 1 0 0.815528 -1.362065 2.673204 11 8 0 1.459072 1.602737 -0.809971 12 8 0 0.652463 -0.893921 -1.053580 13 16 0 1.369401 0.231627 -0.427657 14 6 0 -2.652720 -0.085843 -1.080636 15 1 0 -3.031783 -0.831871 -1.764403 16 1 0 -3.194271 0.848969 -1.130656 17 6 0 -1.605131 1.952582 0.816692 18 1 0 -1.213115 2.692476 1.498905 19 1 0 -2.454244 2.307103 0.251936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398143 0.000000 3 C 2.493760 1.486864 0.000000 4 C 2.883964 2.511494 1.486932 0.000000 5 C 2.422233 2.753673 2.506171 1.479458 0.000000 6 C 1.409662 2.404920 2.869115 2.477681 1.390457 7 H 1.084230 2.168086 3.469255 3.964925 3.401784 8 H 2.169469 1.091200 2.211950 3.490009 3.831189 9 H 3.414906 3.839497 3.481289 2.191933 1.090104 10 H 2.164157 3.392013 3.954609 3.452263 2.159204 11 O 4.408822 4.038164 3.656428 3.074592 2.994570 12 O 2.493388 1.912565 2.477764 2.939517 2.871720 13 S 3.134991 2.943538 3.036877 2.735515 2.321542 14 C 3.668528 2.459018 1.340108 2.496633 3.771370 15 H 4.033375 2.723552 2.135781 3.494621 4.641692 16 H 4.585830 3.467965 2.136191 2.786612 4.230912 17 C 4.201189 3.775407 2.491988 1.341465 2.458790 18 H 4.849972 4.645712 3.489747 2.134460 2.725149 19 H 4.899868 4.233902 2.781668 2.138417 3.465586 6 7 8 9 10 6 C 0.000000 7 H 2.168251 0.000000 8 H 3.398639 2.518421 0.000000 9 H 2.160449 4.308150 4.910744 0.000000 10 H 1.090334 2.490352 4.299740 2.500114 0.000000 11 O 3.937876 5.295991 4.712430 3.102861 4.619167 12 O 2.906648 3.167947 2.295582 3.716077 3.759610 13 S 2.831965 3.934048 3.632825 2.788656 3.530151 14 C 4.190237 4.522491 2.689173 4.661508 5.267712 15 H 4.838797 4.700779 2.506194 5.602870 5.897056 16 H 4.892662 5.499256 3.768604 4.954610 5.952857 17 C 3.655801 5.273966 4.672681 2.666559 4.504787 18 H 4.024011 5.902073 5.610644 2.479894 4.683340 19 H 4.569952 5.956833 4.971172 3.745402 5.478753 11 12 13 14 15 11 O 0.000000 12 O 2.635007 0.000000 13 S 1.426236 1.473987 0.000000 14 C 4.453245 3.402639 4.087129 0.000000 15 H 5.196733 3.752704 4.721053 1.080641 0.000000 16 H 4.724892 4.223857 4.658586 1.081505 1.803679 17 C 3.486799 4.086224 3.654850 2.975311 4.055930 18 H 3.695812 4.780984 4.054233 4.055311 5.135928 19 H 4.115558 4.647855 4.403374 2.746148 3.775226 16 17 18 19 16 H 0.000000 17 C 2.745085 0.000000 18 H 3.773339 1.080062 0.000000 19 H 2.141345 1.079642 1.801068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382366 -2.059138 0.585935 2 6 0 -0.896770 -1.399380 -0.534292 3 6 0 -1.416025 -0.013031 -0.395815 4 6 0 -0.788244 0.794456 0.683455 5 6 0 0.270005 0.105817 1.454610 6 6 0 0.224283 -1.277293 1.589848 7 1 0 -0.303832 -3.140154 0.614065 8 1 0 -1.187648 -1.957094 -1.425955 9 1 0 0.819901 0.716500 2.170856 10 1 0 0.746902 -1.771128 2.409498 11 8 0 1.898416 1.513533 -0.627231 12 8 0 0.783790 -0.798845 -1.222027 13 16 0 1.617291 0.128436 -0.435857 14 6 0 -2.385101 0.440395 -1.202776 15 1 0 -2.832375 -0.151672 -1.988389 16 1 0 -2.798375 1.437600 -1.136145 17 6 0 -1.152316 2.052736 0.972786 18 1 0 -0.692948 2.637251 1.756277 19 1 0 -1.926725 2.588852 0.445057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934021 1.0975893 0.9384657 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4552603848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998205 -0.007371 0.013329 -0.057919 Ang= -6.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.962329207437E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321460 0.002828661 -0.002647039 2 6 0.002754753 -0.000733426 0.003056400 3 6 -0.000785556 0.000486319 0.000194874 4 6 0.000372725 0.000306987 0.000272792 5 6 0.000710260 -0.002523637 -0.000902097 6 6 -0.001303364 0.001083748 -0.000531661 7 1 -0.000745770 0.000004173 -0.000323031 8 1 0.000021712 -0.000008606 -0.000175130 9 1 -0.000114093 -0.000306523 0.000379714 10 1 0.000444537 0.000206444 -0.000325621 11 8 -0.000292257 0.000166067 0.000184151 12 8 0.000190900 -0.000721976 0.001178093 13 16 -0.000658782 -0.000426734 -0.000095169 14 6 -0.000155902 -0.000248533 -0.000017668 15 1 0.000034644 0.000018744 -0.000076475 16 1 -0.000050909 -0.000003152 0.000095976 17 6 -0.000132060 -0.000103684 -0.000242600 18 1 -0.000027128 -0.000005469 -0.000030212 19 1 0.000057750 -0.000019405 0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056400 RMS 0.000925531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004317610 RMS 0.000721125 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 13 14 15 17 19 20 21 22 23 24 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18472 0.00217 0.00998 0.01136 0.01167 Eigenvalues --- 0.01624 0.01867 0.02008 0.02172 0.02440 Eigenvalues --- 0.02796 0.03315 0.04337 0.04498 0.05244 Eigenvalues --- 0.06488 0.07596 0.07915 0.08480 0.08582 Eigenvalues --- 0.09131 0.09969 0.10585 0.10614 0.10664 Eigenvalues --- 0.12344 0.13458 0.13927 0.14390 0.15544 Eigenvalues --- 0.22375 0.23659 0.24252 0.25862 0.26698 Eigenvalues --- 0.26811 0.26926 0.27278 0.27918 0.28147 Eigenvalues --- 0.28761 0.32069 0.33517 0.38695 0.44843 Eigenvalues --- 0.48616 0.50638 0.66454 0.74646 0.77194 Eigenvalues --- 0.78542 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 R11 1 0.76883 0.27870 -0.26354 -0.16172 -0.14230 D28 R2 D11 D4 D30 1 0.13981 0.13907 -0.12389 0.11666 0.11388 RFO step: Lambda0=1.927602698D-05 Lambda=-1.93392761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779406 RMS(Int)= 0.00012120 Iteration 2 RMS(Cart)= 0.00024064 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64211 -0.00432 0.00000 -0.01083 -0.01082 2.63128 R2 2.66387 -0.00143 0.00000 0.00198 0.00199 2.66587 R3 2.04890 -0.00021 0.00000 0.00037 0.00037 2.04926 R4 2.80977 0.00030 0.00000 0.00170 0.00169 2.81146 R5 2.06207 0.00013 0.00000 0.00096 0.00096 2.06303 R6 3.61422 -0.00154 0.00000 0.01385 0.01385 3.62807 R7 2.80989 -0.00038 0.00000 0.00024 0.00023 2.81012 R8 2.53244 0.00010 0.00000 -0.00028 -0.00028 2.53216 R9 2.79577 -0.00011 0.00000 -0.00031 -0.00031 2.79546 R10 2.53500 -0.00010 0.00000 -0.00026 -0.00026 2.53474 R11 2.62758 -0.00243 0.00000 -0.00696 -0.00695 2.62063 R12 2.06000 -0.00005 0.00000 0.00059 0.00059 2.06059 R13 2.06043 -0.00007 0.00000 0.00010 0.00010 2.06054 R14 2.69519 0.00009 0.00000 0.00006 0.00006 2.69525 R15 2.78543 -0.00062 0.00000 -0.00469 -0.00469 2.78074 R16 2.04211 0.00002 0.00000 -0.00003 -0.00003 2.04209 R17 2.04375 0.00002 0.00000 0.00007 0.00007 2.04381 R18 2.04102 -0.00003 0.00000 -0.00004 -0.00004 2.04098 R19 2.04023 -0.00005 0.00000 -0.00006 -0.00006 2.04017 A1 2.05694 0.00053 0.00000 0.00190 0.00189 2.05883 A2 2.11521 -0.00087 0.00000 -0.00393 -0.00395 2.11126 A3 2.09826 0.00032 0.00000 0.00356 0.00355 2.10180 A4 2.08731 0.00049 0.00000 -0.00022 -0.00022 2.08708 A5 2.10785 -0.00018 0.00000 0.00360 0.00359 2.11144 A6 1.68403 -0.00107 0.00000 -0.01082 -0.01081 1.67322 A7 2.04830 -0.00027 0.00000 -0.00286 -0.00285 2.04545 A8 1.61840 0.00028 0.00000 0.01276 0.01276 1.63116 A9 1.67185 0.00068 0.00000 -0.00336 -0.00334 1.66851 A10 2.01142 -0.00068 0.00000 -0.00095 -0.00102 2.01040 A11 2.10823 0.00013 0.00000 -0.00120 -0.00118 2.10705 A12 2.16353 0.00055 0.00000 0.00213 0.00215 2.16568 A13 2.01259 -0.00064 0.00000 -0.00094 -0.00100 2.01159 A14 2.15477 -0.00008 0.00000 -0.00225 -0.00223 2.15255 A15 2.11567 0.00072 0.00000 0.00322 0.00324 2.11891 A16 2.08310 0.00028 0.00000 0.00494 0.00492 2.08802 A17 2.02923 0.00012 0.00000 0.00042 0.00043 2.02967 A18 2.10590 -0.00049 0.00000 -0.00374 -0.00373 2.10216 A19 2.09046 -0.00009 0.00000 -0.00089 -0.00092 2.08954 A20 2.08338 0.00021 0.00000 -0.00049 -0.00052 2.08286 A21 2.10352 -0.00017 0.00000 -0.00010 -0.00013 2.10339 A22 2.09742 -0.00257 0.00000 -0.00308 -0.00308 2.09434 A23 2.27949 0.00001 0.00000 0.00141 0.00141 2.28090 A24 2.15518 0.00004 0.00000 0.00034 0.00034 2.15553 A25 2.15461 -0.00006 0.00000 -0.00058 -0.00058 2.15403 A26 1.97339 0.00002 0.00000 0.00024 0.00024 1.97363 A27 2.15155 0.00004 0.00000 0.00043 0.00043 2.15198 A28 2.15918 -0.00003 0.00000 -0.00043 -0.00044 2.15875 A29 1.97242 -0.00001 0.00000 -0.00001 -0.00001 1.97242 D1 -0.52850 -0.00023 0.00000 -0.00087 -0.00087 -0.52937 D2 2.92001 -0.00035 0.00000 -0.00233 -0.00234 2.91767 D3 1.16224 -0.00044 0.00000 0.00761 0.00762 1.16986 D4 2.78383 -0.00019 0.00000 -0.01138 -0.01137 2.77246 D5 -0.05085 -0.00030 0.00000 -0.01285 -0.01284 -0.06369 D6 -1.80861 -0.00039 0.00000 -0.00290 -0.00289 -1.81149 D7 0.02227 -0.00007 0.00000 -0.00002 -0.00004 0.02223 D8 -3.00422 0.00041 0.00000 0.01452 0.01449 -2.98973 D9 2.99485 -0.00024 0.00000 0.00962 0.00964 3.00449 D10 -0.03164 0.00024 0.00000 0.02416 0.02417 -0.00747 D11 0.49721 0.00001 0.00000 0.01093 0.01094 0.50816 D12 -2.64116 -0.00008 0.00000 0.01878 0.01878 -2.62237 D13 -2.94099 0.00014 0.00000 0.01344 0.01346 -2.92753 D14 0.20383 0.00005 0.00000 0.02129 0.02129 0.22512 D15 -1.23138 0.00102 0.00000 0.01605 0.01606 -1.21533 D16 1.91343 0.00093 0.00000 0.02390 0.02389 1.93733 D17 -1.09254 -0.00040 0.00000 -0.02856 -0.02851 -1.12105 D18 1.00534 0.00001 0.00000 -0.02806 -0.02809 0.97725 D19 3.06234 -0.00015 0.00000 -0.02953 -0.02955 3.03279 D20 0.00927 0.00012 0.00000 -0.01936 -0.01934 -0.01008 D21 -3.11361 0.00004 0.00000 -0.02057 -0.02056 -3.13417 D22 -3.13566 0.00022 0.00000 -0.02749 -0.02749 3.12003 D23 0.02464 0.00013 0.00000 -0.02871 -0.02870 -0.00406 D24 -0.00939 -0.00002 0.00000 -0.01206 -0.01206 -0.02145 D25 3.13482 -0.00004 0.00000 -0.01277 -0.01277 3.12205 D26 3.13572 -0.00012 0.00000 -0.00349 -0.00349 3.13223 D27 -0.00325 -0.00013 0.00000 -0.00421 -0.00420 -0.00746 D28 -0.49580 -0.00010 0.00000 0.01882 0.01882 -0.47698 D29 3.02234 0.00023 0.00000 0.01516 0.01515 3.03749 D30 2.62753 -0.00002 0.00000 0.01994 0.01995 2.64749 D31 -0.13750 0.00031 0.00000 0.01628 0.01628 -0.12123 D32 -3.13951 0.00004 0.00000 0.00073 0.00073 -3.13878 D33 -0.00623 0.00002 0.00000 -0.00133 -0.00133 -0.00755 D34 0.02186 -0.00004 0.00000 -0.00050 -0.00051 0.02135 D35 -3.12804 -0.00006 0.00000 -0.00257 -0.00257 -3.13061 D36 0.49902 0.00039 0.00000 -0.00822 -0.00823 0.49079 D37 -2.75903 -0.00007 0.00000 -0.02296 -0.02296 -2.78199 D38 -3.03598 0.00019 0.00000 -0.00337 -0.00338 -3.03936 D39 -0.01084 -0.00027 0.00000 -0.01811 -0.01811 -0.02896 D40 -1.87925 0.00076 0.00000 0.03717 0.03717 -1.84209 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.051739 0.001800 NO RMS Displacement 0.017731 0.001200 NO Predicted change in Energy=-8.828923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300456 -2.038160 0.938108 2 6 0 -0.914109 -1.606486 -0.234883 3 6 0 -1.616175 -0.294980 -0.256770 4 6 0 -1.078291 0.726511 0.680548 5 6 0 0.066798 0.284654 1.506283 6 6 0 0.210547 -1.059391 1.816181 7 1 0 -0.085656 -3.088453 1.101569 8 1 0 -1.139553 -2.306628 -1.041603 9 1 0 0.538690 1.048024 2.125629 10 1 0 0.818788 -1.369586 2.666339 11 8 0 1.432917 1.613065 -0.801938 12 8 0 0.678389 -0.898846 -1.040605 13 16 0 1.373185 0.240193 -0.419981 14 6 0 -2.663216 -0.092401 -1.068040 15 1 0 -3.041201 -0.838948 -1.751814 16 1 0 -3.215841 0.836493 -1.106648 17 6 0 -1.591920 1.959768 0.800609 18 1 0 -1.199258 2.702105 1.479755 19 1 0 -2.432140 2.317200 0.224557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392416 0.000000 3 C 2.489484 1.487758 0.000000 4 C 2.883534 2.511542 1.487053 0.000000 5 C 2.419330 2.751408 2.505340 1.479292 0.000000 6 C 1.410717 2.402296 2.866769 2.477944 1.386779 7 H 1.084423 2.160710 3.462812 3.964408 3.400718 8 H 2.166892 1.091706 2.211303 3.488480 3.829066 9 H 3.411583 3.837846 3.481799 2.192318 1.090415 10 H 2.164828 3.387646 3.953276 3.454837 2.155859 11 O 4.400430 4.024375 3.637967 3.047936 2.993132 12 O 2.484247 1.919894 2.498814 2.947894 2.874257 13 S 3.136299 2.945539 3.041270 2.730826 2.327900 14 C 3.659678 2.458857 1.339960 2.498032 3.771244 15 H 4.023117 2.722997 2.135826 3.495720 4.640832 16 H 4.576476 3.467865 2.135756 2.788420 4.231743 17 C 4.203596 3.774896 2.490487 1.341325 2.460758 18 H 4.855032 4.645993 3.488819 2.134558 2.729042 19 H 4.901264 4.232117 2.778661 2.138019 3.466807 6 7 8 9 10 6 C 0.000000 7 H 2.171520 0.000000 8 H 3.397838 2.512994 0.000000 9 H 2.155141 4.306848 4.909333 0.000000 10 H 1.090389 2.494198 4.296741 2.493123 0.000000 11 O 3.935830 5.294684 4.694575 3.112806 4.615443 12 O 2.899290 3.157065 2.299297 3.719524 3.739351 13 S 2.835678 3.939952 3.631332 2.798054 3.524787 14 C 4.184771 4.508586 2.687945 4.663935 5.263187 15 H 4.832498 4.683729 2.504945 5.604537 5.890769 16 H 4.886454 5.484477 3.767547 4.958716 5.948147 17 C 3.659999 5.276736 4.669103 2.669542 4.514096 18 H 4.031077 5.908781 5.607871 2.484673 4.696718 19 H 4.573666 5.957871 4.965252 3.748428 5.488463 11 12 13 14 15 11 O 0.000000 12 O 2.633623 0.000000 13 S 1.426267 1.471505 0.000000 14 C 4.444967 3.437649 4.101602 0.000000 15 H 5.189639 3.787446 4.735517 1.080625 0.000000 16 H 4.723014 4.263893 4.678274 1.081540 1.803840 17 C 3.440639 4.088526 3.638493 2.975050 4.055624 18 H 3.649723 4.779604 4.035774 4.055083 5.135644 19 H 4.060562 4.649621 4.382908 2.744154 3.773363 16 17 18 19 16 H 0.000000 17 C 2.745268 0.000000 18 H 3.773142 1.080040 0.000000 19 H 2.139810 1.079612 1.801020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386786 -2.057433 0.577720 2 6 0 -0.898713 -1.395873 -0.535425 3 6 0 -1.418239 -0.009262 -0.391109 4 6 0 -0.779598 0.797293 0.682639 5 6 0 0.268682 0.098615 1.458050 6 6 0 0.221455 -1.281382 1.586636 7 1 0 -0.319629 -3.139509 0.601704 8 1 0 -1.189222 -1.946737 -1.432072 9 1 0 0.817852 0.702439 2.181109 10 1 0 0.754772 -1.780592 2.396149 11 8 0 1.874508 1.518874 -0.630736 12 8 0 0.799444 -0.813108 -1.215600 13 16 0 1.619534 0.128941 -0.437576 14 6 0 -2.401830 0.439170 -1.182910 15 1 0 -2.853637 -0.152526 -1.966184 16 1 0 -2.823889 1.431858 -1.104394 17 6 0 -1.127555 2.062698 0.959822 18 1 0 -0.661621 2.648859 1.738158 19 1 0 -1.893276 2.604061 0.424883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942397 1.1020582 0.9372077 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5527246815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000170 -0.001413 0.000613 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953573755095E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089453 0.000198161 0.000144174 2 6 -0.000312052 -0.000040779 0.000140527 3 6 0.000157712 -0.000001438 0.000001046 4 6 -0.000084796 -0.000094581 0.000019871 5 6 -0.000041988 -0.000061391 0.000107748 6 6 0.000085641 -0.000261186 -0.000236152 7 1 0.000078570 0.000026372 0.000000626 8 1 0.000030413 0.000010369 -0.000012884 9 1 -0.000042065 0.000046333 0.000001631 10 1 -0.000033776 -0.000007022 0.000049384 11 8 0.000066478 0.000003484 -0.000055057 12 8 0.000339512 0.000381223 0.000103816 13 16 -0.000105828 -0.000225295 -0.000236271 14 6 -0.000054883 -0.000073514 -0.000018384 15 1 -0.000013618 -0.000003029 0.000005697 16 1 0.000004397 0.000013903 -0.000020711 17 6 0.000013700 0.000078581 0.000008905 18 1 -0.000002626 -0.000003322 0.000002525 19 1 0.000004663 0.000013131 -0.000006492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381223 RMS 0.000118860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672329 RMS 0.000107445 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 13 14 15 17 19 21 22 23 24 26 27 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15800 0.00189 0.01015 0.01158 0.01186 Eigenvalues --- 0.01521 0.01801 0.01996 0.02190 0.02545 Eigenvalues --- 0.02818 0.03275 0.04318 0.04483 0.05065 Eigenvalues --- 0.06535 0.07579 0.07964 0.08479 0.08580 Eigenvalues --- 0.08988 0.09943 0.10585 0.10600 0.10664 Eigenvalues --- 0.12395 0.13478 0.13929 0.14384 0.15567 Eigenvalues --- 0.22428 0.23886 0.24483 0.25862 0.26799 Eigenvalues --- 0.26926 0.26960 0.27317 0.27925 0.28148 Eigenvalues --- 0.28981 0.32075 0.33503 0.38719 0.44870 Eigenvalues --- 0.48612 0.50773 0.67316 0.74782 0.77197 Eigenvalues --- 0.78551 Eigenvectors required to have negative eigenvalues: R6 A22 R15 D36 D28 1 0.78352 0.25298 -0.24788 -0.16068 0.14689 R2 R11 D4 D11 D30 1 0.14360 -0.14007 0.12690 -0.12220 0.11985 RFO step: Lambda0=2.290897328D-06 Lambda=-3.09686061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339681 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63128 0.00000 0.00000 0.00070 0.00070 2.63198 R2 2.66587 -0.00027 0.00000 -0.00114 -0.00114 2.66473 R3 2.04926 -0.00001 0.00000 0.00003 0.00003 2.04930 R4 2.81146 -0.00011 0.00000 -0.00024 -0.00024 2.81122 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06303 R6 3.62807 0.00039 0.00000 -0.00343 -0.00343 3.62465 R7 2.81012 0.00000 0.00000 -0.00019 -0.00019 2.80994 R8 2.53216 0.00006 0.00000 0.00004 0.00004 2.53220 R9 2.79546 0.00004 0.00000 0.00039 0.00039 2.79584 R10 2.53474 0.00008 0.00000 0.00008 0.00008 2.53482 R11 2.62063 0.00002 0.00000 0.00084 0.00084 2.62147 R12 2.06059 0.00002 0.00000 0.00004 0.00004 2.06062 R13 2.06054 0.00002 0.00000 0.00007 0.00007 2.06061 R14 2.69525 0.00002 0.00000 0.00013 0.00013 2.69538 R15 2.78074 -0.00031 0.00000 -0.00009 -0.00009 2.78065 R16 2.04209 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04381 0.00001 0.00000 0.00004 0.00004 2.04386 R18 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R19 2.04017 0.00000 0.00000 -0.00001 -0.00001 2.04016 A1 2.05883 0.00009 0.00000 -0.00003 -0.00004 2.05879 A2 2.11126 -0.00001 0.00000 0.00010 0.00010 2.11136 A3 2.10180 -0.00008 0.00000 -0.00038 -0.00038 2.10143 A4 2.08708 -0.00001 0.00000 -0.00066 -0.00066 2.08642 A5 2.11144 -0.00002 0.00000 -0.00011 -0.00011 2.11134 A6 1.67322 0.00007 0.00000 0.00017 0.00017 1.67339 A7 2.04545 0.00002 0.00000 0.00037 0.00037 2.04583 A8 1.63116 0.00010 0.00000 0.00119 0.00119 1.63235 A9 1.66851 -0.00014 0.00000 -0.00001 -0.00001 1.66850 A10 2.01040 -0.00002 0.00000 -0.00029 -0.00029 2.01011 A11 2.10705 -0.00007 0.00000 -0.00039 -0.00039 2.10666 A12 2.16568 0.00009 0.00000 0.00066 0.00066 2.16634 A13 2.01159 -0.00003 0.00000 -0.00011 -0.00011 2.01148 A14 2.15255 0.00007 0.00000 0.00025 0.00025 2.15280 A15 2.11891 -0.00004 0.00000 -0.00011 -0.00011 2.11880 A16 2.08802 0.00001 0.00000 -0.00010 -0.00010 2.08791 A17 2.02967 -0.00006 0.00000 -0.00102 -0.00102 2.02864 A18 2.10216 0.00005 0.00000 0.00026 0.00025 2.10242 A19 2.08954 -0.00004 0.00000 -0.00027 -0.00027 2.08927 A20 2.08286 0.00002 0.00000 0.00066 0.00066 2.08353 A21 2.10339 0.00002 0.00000 -0.00020 -0.00020 2.10319 A22 2.09434 0.00067 0.00000 0.00116 0.00116 2.09551 A23 2.28090 -0.00001 0.00000 -0.00038 -0.00038 2.28052 A24 2.15553 0.00000 0.00000 0.00009 0.00009 2.15562 A25 2.15403 0.00000 0.00000 -0.00002 -0.00002 2.15400 A26 1.97363 -0.00001 0.00000 -0.00007 -0.00007 1.97357 A27 2.15198 -0.00001 0.00000 -0.00005 -0.00005 2.15193 A28 2.15875 0.00001 0.00000 0.00007 0.00007 2.15882 A29 1.97242 -0.00001 0.00000 -0.00002 -0.00002 1.97239 D1 -0.52937 -0.00003 0.00000 -0.00253 -0.00253 -0.53190 D2 2.91767 0.00000 0.00000 -0.00109 -0.00109 2.91657 D3 1.16986 0.00013 0.00000 -0.00117 -0.00117 1.16869 D4 2.77246 -0.00002 0.00000 -0.00028 -0.00028 2.77218 D5 -0.06369 0.00001 0.00000 0.00116 0.00116 -0.06253 D6 -1.81149 0.00014 0.00000 0.00109 0.00109 -1.81041 D7 0.02223 0.00005 0.00000 0.00016 0.00016 0.02238 D8 -2.98973 -0.00003 0.00000 -0.00144 -0.00145 -2.99117 D9 3.00449 0.00004 0.00000 -0.00204 -0.00204 3.00245 D10 -0.00747 -0.00003 0.00000 -0.00364 -0.00364 -0.01111 D11 0.50816 -0.00002 0.00000 0.00395 0.00395 0.51211 D12 -2.62237 0.00003 0.00000 0.00514 0.00514 -2.61724 D13 -2.92753 -0.00005 0.00000 0.00249 0.00249 -2.92504 D14 0.22512 -0.00001 0.00000 0.00368 0.00368 0.22880 D15 -1.21533 -0.00015 0.00000 0.00315 0.00316 -1.21217 D16 1.93733 -0.00011 0.00000 0.00434 0.00434 1.94167 D17 -1.12105 -0.00007 0.00000 0.00106 0.00106 -1.11998 D18 0.97725 -0.00005 0.00000 0.00060 0.00060 0.97784 D19 3.03279 -0.00003 0.00000 0.00114 0.00114 3.03393 D20 -0.01008 -0.00001 0.00000 -0.00306 -0.00306 -0.01314 D21 -3.13417 -0.00001 0.00000 -0.00503 -0.00503 -3.13921 D22 3.12003 -0.00006 0.00000 -0.00430 -0.00430 3.11574 D23 -0.00406 -0.00005 0.00000 -0.00627 -0.00627 -0.01033 D24 -0.02145 -0.00001 0.00000 0.00002 0.00002 -0.02143 D25 3.12205 0.00000 0.00000 0.00025 0.00025 3.12230 D26 3.13223 0.00003 0.00000 0.00132 0.00132 3.13355 D27 -0.00746 0.00004 0.00000 0.00155 0.00155 -0.00590 D28 -0.47698 0.00004 0.00000 0.00092 0.00092 -0.47607 D29 3.03749 0.00001 0.00000 0.00332 0.00332 3.04081 D30 2.64749 0.00003 0.00000 0.00285 0.00285 2.65034 D31 -0.12123 0.00001 0.00000 0.00525 0.00525 -0.11598 D32 -3.13878 -0.00001 0.00000 0.00024 0.00024 -3.13854 D33 -0.00755 -0.00001 0.00000 0.00031 0.00031 -0.00724 D34 0.02135 0.00000 0.00000 -0.00185 -0.00185 0.01950 D35 -3.13061 -0.00001 0.00000 -0.00178 -0.00178 -3.13239 D36 0.49079 -0.00006 0.00000 0.00064 0.00064 0.49143 D37 -2.78199 0.00002 0.00000 0.00232 0.00232 -2.77967 D38 -3.03936 -0.00005 0.00000 -0.00214 -0.00214 -3.04150 D39 -0.02896 0.00002 0.00000 -0.00046 -0.00046 -0.02941 D40 -1.84209 -0.00017 0.00000 -0.00319 -0.00319 -1.84528 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.009240 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-4.028984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300447 -2.038160 0.936795 2 6 0 -0.912821 -1.605415 -0.236909 3 6 0 -1.616812 -0.295054 -0.256905 4 6 0 -1.078385 0.726496 0.679879 5 6 0 0.066494 0.284108 1.505988 6 6 0 0.209774 -1.060509 1.815601 7 1 0 -0.084325 -3.088386 1.099060 8 1 0 -1.136718 -2.304887 -1.044646 9 1 0 0.536162 1.047460 2.127080 10 1 0 0.815940 -1.370851 2.667236 11 8 0 1.436762 1.613996 -0.799337 12 8 0 0.678747 -0.896541 -1.039056 13 16 0 1.373907 0.241343 -0.416837 14 6 0 -2.666521 -0.094613 -1.065290 15 1 0 -3.045221 -0.842025 -1.747718 16 1 0 -3.220730 0.833407 -1.102828 17 6 0 -1.589633 1.960985 0.797926 18 1 0 -1.196190 2.703268 1.476674 19 1 0 -2.428488 2.319514 0.220581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392785 0.000000 3 C 2.489208 1.487632 0.000000 4 C 2.883490 2.511119 1.486954 0.000000 5 C 2.418999 2.750826 2.505343 1.479497 0.000000 6 C 1.410116 2.402069 2.866639 2.478428 1.387222 7 H 1.084442 2.161116 3.462638 3.964492 3.400302 8 H 2.167163 1.091710 2.211437 3.488076 3.828361 9 H 3.411414 3.837414 3.481527 2.191842 1.090435 10 H 2.164728 3.387874 3.953001 3.454984 2.156166 11 O 4.401170 4.025106 3.641843 3.049869 2.993453 12 O 2.483164 1.918081 2.498628 2.945590 2.871591 13 S 3.135588 2.944829 3.042648 2.729816 2.325600 14 C 3.658418 2.458495 1.339982 2.498401 3.771508 15 H 4.021335 2.722579 2.135896 3.495988 4.640857 16 H 4.575370 3.467580 2.135782 2.789107 4.232434 17 C 4.204099 3.774674 2.490606 1.341369 2.460899 18 H 4.855406 4.645580 3.488861 2.134570 2.729023 19 H 4.902126 4.232211 2.778988 2.138092 3.466999 6 7 8 9 10 6 C 0.000000 7 H 2.170763 0.000000 8 H 3.397429 2.513339 0.000000 9 H 2.155710 4.306630 4.908829 0.000000 10 H 1.090427 2.493909 4.296901 2.493646 0.000000 11 O 3.936544 5.294338 4.694744 3.113834 4.616477 12 O 2.897566 3.155631 2.297691 3.718049 3.739036 13 S 2.834396 3.938462 3.630519 2.796990 3.524486 14 C 4.183964 4.507197 2.688129 4.663983 5.261945 15 H 4.831146 4.681579 2.505327 5.604509 5.888976 16 H 4.885949 5.483230 3.767676 4.959069 5.947003 17 C 3.661004 5.277573 4.668818 2.668367 4.514668 18 H 4.032074 5.909492 5.607335 2.483097 4.697291 19 H 4.574830 5.959212 4.965335 3.747267 5.489191 11 12 13 14 15 11 O 0.000000 12 O 2.633410 0.000000 13 S 1.426336 1.471456 0.000000 14 C 4.452753 3.440144 4.105900 0.000000 15 H 5.198042 3.791189 4.740635 1.080624 0.000000 16 H 4.732194 4.266464 4.683142 1.081563 1.803818 17 C 3.439580 4.084789 3.635297 2.976028 4.056588 18 H 3.646804 4.775240 4.031360 4.056056 5.136606 19 H 4.059328 4.645923 4.379875 2.745566 3.774903 16 17 18 19 16 H 0.000000 17 C 2.746775 0.000000 18 H 3.774781 1.080037 0.000000 19 H 2.141862 1.079605 1.800998 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394543 -2.055558 0.577637 2 6 0 -0.904282 -1.391566 -0.535525 3 6 0 -1.419988 -0.003856 -0.389387 4 6 0 -0.775589 0.800729 0.682260 5 6 0 0.270892 0.097654 1.456518 6 6 0 0.217702 -1.282524 1.585606 7 1 0 -0.330425 -3.137851 0.600959 8 1 0 -1.196971 -1.941165 -1.432244 9 1 0 0.821548 0.699695 2.179963 10 1 0 0.748276 -1.783505 2.395878 11 8 0 1.883057 1.510632 -0.632783 12 8 0 0.794184 -0.815275 -1.215329 13 16 0 1.619650 0.122448 -0.437856 14 6 0 -2.406155 0.446061 -1.177169 15 1 0 -2.862634 -0.145141 -1.958101 16 1 0 -2.825725 1.439741 -1.097551 17 6 0 -1.115277 2.068841 0.957535 18 1 0 -0.644795 2.653414 1.734324 19 1 0 -1.878173 2.614091 0.422522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956298 1.1018063 0.9365137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5627223386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000173 -0.000621 0.002073 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953551421719E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097679 0.000024644 0.000089232 2 6 -0.000028441 -0.000029558 -0.000007303 3 6 -0.000021986 0.000016967 -0.000000694 4 6 0.000044809 0.000006195 -0.000015173 5 6 -0.000089510 0.000011680 -0.000006785 6 6 -0.000027175 -0.000045939 -0.000024060 7 1 -0.000021095 -0.000008901 -0.000008692 8 1 0.000005027 0.000001212 -0.000009033 9 1 0.000031558 -0.000016728 0.000007115 10 1 -0.000007550 0.000000744 -0.000001137 11 8 0.000015317 0.000022672 0.000006346 12 8 -0.000031931 -0.000071769 -0.000003932 13 16 0.000058885 0.000073384 -0.000032861 14 6 -0.000007966 0.000014413 -0.000003660 15 1 0.000003053 0.000001972 -0.000003254 16 1 -0.000003263 -0.000002505 0.000003254 17 6 -0.000015750 -0.000000937 0.000010205 18 1 -0.000000978 0.000001974 -0.000000977 19 1 -0.000000681 0.000000478 0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097679 RMS 0.000030841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183859 RMS 0.000029550 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 19 21 22 23 24 26 27 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13494 0.00134 0.01050 0.01129 0.01168 Eigenvalues --- 0.01618 0.01769 0.01992 0.02192 0.02610 Eigenvalues --- 0.02857 0.03182 0.04318 0.04485 0.05050 Eigenvalues --- 0.06564 0.07566 0.08022 0.08474 0.08572 Eigenvalues --- 0.08829 0.09937 0.10584 0.10589 0.10661 Eigenvalues --- 0.12359 0.13471 0.13959 0.14397 0.15586 Eigenvalues --- 0.22434 0.23944 0.24617 0.25865 0.26800 Eigenvalues --- 0.26927 0.27024 0.27339 0.27927 0.28148 Eigenvalues --- 0.29086 0.32087 0.33534 0.38742 0.44903 Eigenvalues --- 0.48675 0.50874 0.67726 0.74866 0.77197 Eigenvalues --- 0.78559 Eigenvectors required to have negative eigenvalues: R6 R15 A22 D36 R2 1 0.79639 -0.24435 0.22210 -0.16392 0.15152 D28 R11 D4 D30 D11 1 0.14578 -0.14087 0.11976 0.11702 -0.11669 RFO step: Lambda0=2.159199096D-08 Lambda=-2.40810177D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048712 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 0.00005 0.00000 0.00020 0.00020 2.63218 R2 2.66473 -0.00007 0.00000 -0.00011 -0.00011 2.66463 R3 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04928 R4 2.81122 0.00004 0.00000 0.00018 0.00018 2.81139 R5 2.06303 0.00000 0.00000 -0.00002 -0.00002 2.06301 R6 3.62465 0.00006 0.00000 -0.00049 -0.00049 3.62415 R7 2.80994 0.00000 0.00000 0.00006 0.00006 2.81000 R8 2.53220 0.00001 0.00000 0.00000 0.00000 2.53219 R9 2.79584 -0.00002 0.00000 -0.00025 -0.00025 2.79559 R10 2.53482 0.00001 0.00000 0.00002 0.00002 2.53484 R11 2.62147 0.00001 0.00000 0.00003 0.00003 2.62150 R12 2.06062 0.00001 0.00000 -0.00001 -0.00001 2.06062 R13 2.06061 -0.00001 0.00000 -0.00002 -0.00002 2.06059 R14 2.69538 0.00002 0.00000 -0.00005 -0.00005 2.69534 R15 2.78065 0.00010 0.00000 0.00016 0.00016 2.78081 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 A1 2.05879 0.00000 0.00000 -0.00009 -0.00009 2.05870 A2 2.11136 -0.00002 0.00000 -0.00013 -0.00013 2.11123 A3 2.10143 0.00002 0.00000 0.00027 0.00027 2.10170 A4 2.08642 -0.00001 0.00000 -0.00015 -0.00015 2.08627 A5 2.11134 0.00000 0.00000 0.00005 0.00005 2.11139 A6 1.67339 0.00004 0.00000 0.00003 0.00003 1.67343 A7 2.04583 0.00001 0.00000 0.00006 0.00006 2.04588 A8 1.63235 0.00002 0.00000 0.00022 0.00022 1.63257 A9 1.66850 -0.00004 0.00000 -0.00011 -0.00011 1.66838 A10 2.01011 -0.00001 0.00000 0.00002 0.00002 2.01013 A11 2.10666 0.00002 0.00000 0.00006 0.00006 2.10672 A12 2.16634 -0.00001 0.00000 -0.00008 -0.00008 2.16626 A13 2.01148 -0.00001 0.00000 -0.00003 -0.00003 2.01145 A14 2.15280 0.00000 0.00000 -0.00007 -0.00007 2.15273 A15 2.11880 0.00001 0.00000 0.00009 0.00009 2.11889 A16 2.08791 0.00002 0.00000 0.00013 0.00013 2.08805 A17 2.02864 0.00002 0.00000 0.00050 0.00050 2.02914 A18 2.10242 -0.00004 0.00000 -0.00041 -0.00041 2.10200 A19 2.08927 0.00001 0.00000 0.00010 0.00010 2.08936 A20 2.08353 0.00000 0.00000 -0.00002 -0.00002 2.08351 A21 2.10319 0.00000 0.00000 -0.00008 -0.00008 2.10310 A22 2.09551 0.00018 0.00000 0.00037 0.00037 2.09587 A23 2.28052 0.00005 0.00000 0.00044 0.00044 2.28096 A24 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A29 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 D1 -0.53190 0.00000 0.00000 -0.00006 -0.00006 -0.53197 D2 2.91657 0.00001 0.00000 0.00008 0.00008 2.91665 D3 1.16869 0.00004 0.00000 0.00018 0.00018 1.16888 D4 2.77218 -0.00002 0.00000 -0.00043 -0.00043 2.77175 D5 -0.06253 -0.00001 0.00000 -0.00029 -0.00029 -0.06281 D6 -1.81041 0.00002 0.00000 -0.00019 -0.00019 -1.81059 D7 0.02238 0.00000 0.00000 -0.00014 -0.00014 0.02224 D8 -2.99117 0.00000 0.00000 -0.00008 -0.00008 -2.99125 D9 3.00245 0.00001 0.00000 0.00018 0.00018 3.00263 D10 -0.01111 0.00001 0.00000 0.00024 0.00024 -0.01086 D11 0.51211 0.00000 0.00000 0.00059 0.00059 0.51270 D12 -2.61724 0.00001 0.00000 0.00088 0.00088 -2.61636 D13 -2.92504 -0.00001 0.00000 0.00045 0.00045 -2.92459 D14 0.22880 0.00000 0.00000 0.00074 0.00074 0.22954 D15 -1.21217 -0.00005 0.00000 0.00045 0.00045 -1.21172 D16 1.94167 -0.00004 0.00000 0.00074 0.00074 1.94241 D17 -1.11998 -0.00002 0.00000 -0.00024 -0.00024 -1.12023 D18 0.97784 -0.00002 0.00000 -0.00036 -0.00036 0.97749 D19 3.03393 -0.00001 0.00000 -0.00028 -0.00028 3.03365 D20 -0.01314 -0.00001 0.00000 -0.00080 -0.00080 -0.01394 D21 -3.13921 0.00000 0.00000 -0.00025 -0.00025 -3.13946 D22 3.11574 -0.00002 0.00000 -0.00111 -0.00111 3.11463 D23 -0.01033 0.00000 0.00000 -0.00055 -0.00055 -0.01089 D24 -0.02143 -0.00001 0.00000 -0.00051 -0.00051 -0.02194 D25 3.12230 -0.00001 0.00000 -0.00052 -0.00052 3.12178 D26 3.13355 0.00000 0.00000 -0.00019 -0.00019 3.13336 D27 -0.00590 0.00000 0.00000 -0.00020 -0.00020 -0.00610 D28 -0.47607 0.00001 0.00000 0.00057 0.00057 -0.47550 D29 3.04081 0.00001 0.00000 0.00006 0.00006 3.04086 D30 2.65034 -0.00001 0.00000 0.00002 0.00002 2.65036 D31 -0.11598 -0.00001 0.00000 -0.00049 -0.00049 -0.11646 D32 -3.13854 -0.00001 0.00000 -0.00016 -0.00016 -3.13870 D33 -0.00724 -0.00001 0.00000 -0.00024 -0.00024 -0.00749 D34 0.01950 0.00001 0.00000 0.00043 0.00043 0.01993 D35 -3.13239 0.00001 0.00000 0.00035 0.00035 -3.13204 D36 0.49143 0.00000 0.00000 -0.00004 -0.00004 0.49139 D37 -2.77967 0.00000 0.00000 -0.00009 -0.00009 -2.77976 D38 -3.04150 0.00002 0.00000 0.00070 0.00070 -3.04080 D39 -0.02941 0.00002 0.00000 0.00064 0.00064 -0.02877 D40 -1.84528 -0.00001 0.00000 0.00030 0.00030 -1.84498 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001910 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.096159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300352 -2.038217 0.936687 2 6 0 -0.912494 -1.605366 -0.237222 3 6 0 -1.616730 -0.295027 -0.257010 4 6 0 -1.078203 0.726634 0.679649 5 6 0 0.066186 0.284090 1.506115 6 6 0 0.209414 -1.060562 1.815663 7 1 0 -0.084492 -3.088497 1.098885 8 1 0 -1.136141 -2.304726 -1.045113 9 1 0 0.536281 1.047055 2.127351 10 1 0 0.815321 -1.370863 2.667485 11 8 0 1.437395 1.614238 -0.799303 12 8 0 0.679017 -0.896538 -1.038898 13 16 0 1.374282 0.241567 -0.417004 14 6 0 -2.666903 -0.094763 -1.064831 15 1 0 -3.045617 -0.842123 -1.747307 16 1 0 -3.221517 0.833032 -1.101817 17 6 0 -1.589511 1.961122 0.797571 18 1 0 -1.196149 2.703468 1.476295 19 1 0 -2.428290 2.319611 0.220097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.489271 1.487725 0.000000 4 C 2.883664 2.511241 1.486987 0.000000 5 C 2.419030 2.750833 2.505233 1.479363 0.000000 6 C 1.410060 2.402046 2.866499 2.478417 1.387236 7 H 1.084432 2.161123 3.462612 3.964650 3.400425 8 H 2.167279 1.091700 2.211552 3.488166 3.828357 9 H 3.411237 3.837381 3.481640 2.192047 1.090431 10 H 2.164659 3.387870 3.952843 3.454912 2.156120 11 O 4.401574 4.025390 3.642397 3.050143 2.994071 12 O 2.483049 1.917819 2.498724 2.945491 2.871679 13 S 3.135968 2.944967 3.042973 2.729949 2.326223 14 C 3.658367 2.458619 1.339979 2.498374 3.771348 15 H 4.021311 2.722702 2.135888 3.495973 4.640735 16 H 4.575235 3.467693 2.135781 2.789039 4.232214 17 C 4.204283 3.774783 2.490600 1.341381 2.460854 18 H 4.855636 4.645713 3.488869 2.134580 2.729060 19 H 4.902273 4.232283 2.778955 2.138106 3.466929 6 7 8 9 10 6 C 0.000000 7 H 2.170869 0.000000 8 H 3.397425 2.513363 0.000000 9 H 2.155468 4.306494 4.908763 0.000000 10 H 1.090418 2.494080 4.296939 2.493178 0.000000 11 O 3.937072 5.294807 4.694868 3.114323 4.616972 12 O 2.897577 3.155590 2.297353 3.717938 3.739096 13 S 2.835006 3.938943 3.630475 2.797284 3.525116 14 C 4.183684 4.506990 2.688411 4.664136 5.261606 15 H 4.830910 4.681375 2.505670 5.604637 5.888701 16 H 4.885558 5.482920 3.767962 4.959272 5.946500 17 C 3.661040 5.277739 4.668885 2.668862 4.514634 18 H 4.032207 5.909745 5.607415 2.483725 4.697352 19 H 4.574809 5.959303 4.965369 3.747759 5.489109 11 12 13 14 15 11 O 0.000000 12 O 2.633731 0.000000 13 S 1.426311 1.471540 0.000000 14 C 4.453813 3.440741 4.106577 0.000000 15 H 5.199021 3.791795 4.741266 1.080622 0.000000 16 H 4.733630 4.267264 4.684034 1.081559 1.803813 17 C 3.439840 4.084736 3.635400 2.975900 4.056455 18 H 3.646961 4.775196 4.031458 4.055926 5.136473 19 H 4.059587 4.645863 4.379923 2.745392 3.774696 16 17 18 19 16 H 0.000000 17 C 2.746581 0.000000 18 H 3.774561 1.080036 0.000000 19 H 2.141630 1.079602 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395790 -2.055449 0.577485 2 6 0 -0.904706 -1.391093 -0.535968 3 6 0 -1.419955 -0.003123 -0.389737 4 6 0 -0.775222 0.801235 0.681925 5 6 0 0.270214 0.097478 1.456719 6 6 0 0.216212 -1.282690 1.585733 7 1 0 -0.332515 -3.137784 0.600747 8 1 0 -1.197243 -1.940446 -1.432876 9 1 0 0.821413 0.698770 2.180367 10 1 0 0.746103 -1.783898 2.396300 11 8 0 1.884512 1.509724 -0.632315 12 8 0 0.794123 -0.815807 -1.214979 13 16 0 1.620079 0.121726 -0.437639 14 6 0 -2.406229 0.447132 -1.177187 15 1 0 -2.862874 -0.143771 -1.958245 16 1 0 -2.825736 1.440800 -1.097143 17 6 0 -1.114347 2.069552 0.957004 18 1 0 -0.643776 2.653955 1.733866 19 1 0 -1.876774 2.615172 0.421705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956586 1.1016216 0.9363139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5540224903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000116 0.000266 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542872918E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011087 0.000033646 -0.000004516 2 6 -0.000000322 0.000016930 0.000044553 3 6 -0.000000084 -0.000013696 0.000003210 4 6 -0.000022266 -0.000002506 -0.000005127 5 6 0.000021346 -0.000023383 0.000002617 6 6 -0.000003393 -0.000028614 -0.000026563 7 1 -0.000005566 -0.000001141 -0.000001566 8 1 -0.000000063 0.000003725 -0.000003686 9 1 -0.000005413 0.000013838 -0.000002261 10 1 -0.000003436 -0.000002388 0.000005823 11 8 0.000005776 0.000004413 0.000001351 12 8 0.000005311 0.000004703 0.000006175 13 16 -0.000009393 -0.000006206 -0.000010764 14 6 0.000006691 -0.000002234 -0.000008465 15 1 -0.000001923 -0.000000774 0.000001420 16 1 0.000001230 0.000001431 -0.000002125 17 6 -0.000000377 0.000001777 0.000000406 18 1 -0.000000768 -0.000000727 0.000001386 19 1 0.000001564 0.000001208 -0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044553 RMS 0.000011618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036646 RMS 0.000007721 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 19 21 22 23 24 26 27 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12440 0.00122 0.01011 0.01140 0.01189 Eigenvalues --- 0.01649 0.01712 0.01986 0.02248 0.02610 Eigenvalues --- 0.02856 0.03139 0.04320 0.04484 0.05016 Eigenvalues --- 0.06571 0.07652 0.08178 0.08464 0.08563 Eigenvalues --- 0.08801 0.09917 0.10586 0.10595 0.10661 Eigenvalues --- 0.12247 0.13483 0.14000 0.14415 0.15604 Eigenvalues --- 0.22432 0.24027 0.24845 0.25867 0.26802 Eigenvalues --- 0.26926 0.27128 0.27389 0.27930 0.28148 Eigenvalues --- 0.29261 0.32147 0.33592 0.38759 0.44952 Eigenvalues --- 0.48795 0.51000 0.68716 0.74846 0.77200 Eigenvalues --- 0.78560 Eigenvectors required to have negative eigenvalues: R6 R15 A22 D36 R2 1 0.79982 -0.23472 0.20288 -0.17059 0.15631 D28 R11 D37 D4 D30 1 0.15184 -0.13963 -0.12623 0.12088 0.11736 RFO step: Lambda0=6.714682976D-11 Lambda=-3.51111277D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059774 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 -0.00002 0.00000 -0.00003 -0.00003 2.63215 R2 2.66463 -0.00004 0.00000 -0.00002 -0.00002 2.66461 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81139 -0.00002 0.00000 -0.00005 -0.00005 2.81134 R5 2.06301 0.00000 0.00000 0.00001 0.00001 2.06303 R6 3.62415 0.00000 0.00000 0.00016 0.00016 3.62431 R7 2.81000 -0.00001 0.00000 -0.00001 -0.00001 2.80998 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79559 0.00002 0.00000 0.00007 0.00007 2.79566 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62150 0.00000 0.00000 0.00001 0.00001 2.62151 R12 2.06062 0.00001 0.00000 0.00001 0.00001 2.06063 R13 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R14 2.69534 0.00000 0.00000 0.00002 0.00002 2.69535 R15 2.78081 -0.00001 0.00000 -0.00001 -0.00001 2.78080 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.05870 0.00001 0.00000 0.00003 0.00003 2.05873 A2 2.11123 -0.00001 0.00000 -0.00002 -0.00002 2.11121 A3 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A4 2.08627 0.00002 0.00000 0.00012 0.00012 2.08639 A5 2.11139 0.00000 0.00000 -0.00003 -0.00003 2.11136 A6 1.67343 0.00000 0.00000 -0.00003 -0.00003 1.67340 A7 2.04588 -0.00001 0.00000 -0.00005 -0.00005 2.04583 A8 1.63257 0.00000 0.00000 -0.00016 -0.00016 1.63241 A9 1.66838 0.00000 0.00000 0.00004 0.00004 1.66842 A10 2.01013 -0.00001 0.00000 -0.00003 -0.00003 2.01010 A11 2.10672 0.00000 0.00000 0.00001 0.00001 2.10674 A12 2.16626 0.00001 0.00000 0.00002 0.00002 2.16628 A13 2.01145 -0.00001 0.00000 0.00000 0.00000 2.01145 A14 2.15273 0.00001 0.00000 0.00003 0.00003 2.15276 A15 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11886 A16 2.08805 0.00000 0.00000 -0.00007 -0.00007 2.08797 A17 2.02914 -0.00001 0.00000 -0.00012 -0.00012 2.02903 A18 2.10200 0.00001 0.00000 0.00010 0.00010 2.10211 A19 2.08936 -0.00001 0.00000 -0.00005 -0.00005 2.08931 A20 2.08351 0.00000 0.00000 0.00004 0.00004 2.08355 A21 2.10310 0.00001 0.00000 0.00002 0.00002 2.10312 A22 2.09587 0.00001 0.00000 -0.00007 -0.00007 2.09580 A23 2.28096 0.00001 0.00000 -0.00004 -0.00004 2.28092 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53197 0.00000 0.00000 0.00009 0.00009 -0.53187 D2 2.91665 0.00000 0.00000 -0.00006 -0.00006 2.91659 D3 1.16888 0.00000 0.00000 -0.00009 -0.00009 1.16879 D4 2.77175 -0.00001 0.00000 0.00004 0.00004 2.77179 D5 -0.06281 -0.00001 0.00000 -0.00012 -0.00012 -0.06293 D6 -1.81059 0.00000 0.00000 -0.00014 -0.00014 -1.81074 D7 0.02224 0.00000 0.00000 0.00010 0.00010 0.02234 D8 -2.99125 -0.00001 0.00000 0.00006 0.00006 -2.99120 D9 3.00263 0.00000 0.00000 0.00016 0.00016 3.00279 D10 -0.01086 0.00000 0.00000 0.00011 0.00011 -0.01075 D11 0.51270 0.00000 0.00000 -0.00059 -0.00059 0.51211 D12 -2.61636 0.00000 0.00000 -0.00083 -0.00083 -2.61719 D13 -2.92459 0.00000 0.00000 -0.00044 -0.00044 -2.92503 D14 0.22954 0.00000 0.00000 -0.00068 -0.00068 0.22887 D15 -1.21172 0.00000 0.00000 -0.00049 -0.00049 -1.21221 D16 1.94241 -0.00001 0.00000 -0.00072 -0.00072 1.94169 D17 -1.12023 -0.00001 0.00000 -0.00011 -0.00011 -1.12034 D18 0.97749 0.00001 0.00000 -0.00001 -0.00001 0.97747 D19 3.03365 0.00000 0.00000 -0.00008 -0.00008 3.03357 D20 -0.01394 0.00000 0.00000 0.00082 0.00082 -0.01312 D21 -3.13946 0.00000 0.00000 0.00081 0.00081 -3.13865 D22 3.11463 0.00001 0.00000 0.00106 0.00106 3.11569 D23 -0.01089 0.00000 0.00000 0.00106 0.00106 -0.00983 D24 -0.02194 0.00000 0.00000 0.00027 0.00027 -0.02167 D25 3.12178 0.00000 0.00000 0.00027 0.00027 3.12205 D26 3.13336 0.00000 0.00000 0.00001 0.00001 3.13337 D27 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00609 D28 -0.47550 0.00000 0.00000 -0.00063 -0.00063 -0.47613 D29 3.04086 0.00000 0.00000 -0.00040 -0.00040 3.04046 D30 2.65036 0.00000 0.00000 -0.00062 -0.00062 2.64974 D31 -0.11646 0.00000 0.00000 -0.00039 -0.00039 -0.11686 D32 -3.13870 0.00000 0.00000 -0.00002 -0.00002 -3.13872 D33 -0.00749 0.00000 0.00000 0.00000 0.00000 -0.00748 D34 0.01993 0.00000 0.00000 -0.00003 -0.00003 0.01990 D35 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13205 D36 0.49139 0.00000 0.00000 0.00013 0.00013 0.49152 D37 -2.77976 0.00000 0.00000 0.00018 0.00018 -2.77958 D38 -3.04080 0.00000 0.00000 -0.00015 -0.00015 -3.04095 D39 -0.02877 0.00000 0.00000 -0.00010 -0.00010 -0.02887 D40 -1.84498 -0.00001 0.00000 0.00011 0.00011 -1.84487 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.752238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300421 -2.038152 0.936955 2 6 0 -0.912727 -1.605439 -0.236899 3 6 0 -1.616698 -0.294996 -0.257000 4 6 0 -1.078279 0.726584 0.679796 5 6 0 0.066459 0.284175 1.505913 6 6 0 0.209677 -1.060440 1.815658 7 1 0 -0.084739 -3.088449 1.099314 8 1 0 -1.136577 -2.304935 -1.044624 9 1 0 0.536624 1.047305 2.126907 10 1 0 0.815754 -1.370652 2.667394 11 8 0 1.437056 1.614002 -0.799889 12 8 0 0.678794 -0.896837 -1.038954 13 16 0 1.374100 0.241386 -0.417333 14 6 0 -2.666391 -0.094476 -1.065387 15 1 0 -3.045023 -0.841799 -1.747950 16 1 0 -3.220657 0.833513 -1.102788 17 6 0 -1.589911 1.960891 0.798171 18 1 0 -1.196618 2.703158 1.477020 19 1 0 -2.428927 2.319297 0.220989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392871 0.000000 3 C 2.489318 1.487696 0.000000 4 C 2.883567 2.511189 1.486980 0.000000 5 C 2.418991 2.750789 2.505259 1.479399 0.000000 6 C 1.410050 2.402042 2.866611 2.478400 1.387242 7 H 1.084437 2.161099 3.462639 3.964542 3.400408 8 H 2.167252 1.091707 2.211498 3.488141 3.828319 9 H 3.411257 3.837349 3.481606 2.192009 1.090438 10 H 2.164676 3.387874 3.952966 3.454896 2.156138 11 O 4.401555 4.025325 3.642035 3.050228 2.993944 12 O 2.483078 1.917902 2.498589 2.945658 2.871601 13 S 3.135986 2.944978 3.042743 2.730068 2.326076 14 C 3.658561 2.458606 1.339983 2.498381 3.771397 15 H 4.021544 2.722703 2.135893 3.495977 4.640772 16 H 4.575455 3.467679 2.135784 2.789054 4.232284 17 C 4.204093 3.774740 2.490609 1.341378 2.460862 18 H 4.855396 4.645656 3.488872 2.134577 2.729044 19 H 4.902093 4.232266 2.778978 2.138104 3.466945 6 7 8 9 10 6 C 0.000000 7 H 2.170865 0.000000 8 H 3.397408 2.513310 0.000000 9 H 2.155541 4.306565 4.908739 0.000000 10 H 1.090420 2.494111 4.296924 2.493302 0.000000 11 O 3.937027 5.294892 4.694844 3.114171 4.616950 12 O 2.897525 3.155683 2.297464 3.717873 3.739021 13 S 2.834939 3.939064 3.630529 2.797147 3.525047 14 C 4.183931 4.507187 2.688288 4.664087 5.261902 15 H 4.831167 4.681627 2.505514 5.604589 5.889019 16 H 4.885855 5.483158 3.767842 4.959213 5.946867 17 C 3.660907 5.277506 4.668906 2.668769 4.514465 18 H 4.031998 5.909455 5.607432 2.483612 4.697080 19 H 4.574694 5.959060 4.965427 3.747663 5.488950 11 12 13 14 15 11 O 0.000000 12 O 2.633710 0.000000 13 S 1.426320 1.471535 0.000000 14 C 4.452827 3.440166 4.105891 0.000000 15 H 5.197963 3.791110 4.740514 1.080623 0.000000 16 H 4.732357 4.266603 4.683188 1.081561 1.803816 17 C 3.440445 4.085177 3.635865 2.975936 4.056496 18 H 3.647851 4.775695 4.032057 4.055962 5.136512 19 H 4.060229 4.646386 4.380432 2.745443 3.774762 16 17 18 19 16 H 0.000000 17 C 2.746626 0.000000 18 H 3.774615 1.080035 0.000000 19 H 2.141676 1.079602 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394742 -2.055665 0.577507 2 6 0 -0.904002 -1.391579 -0.535926 3 6 0 -1.419779 -0.003812 -0.389914 4 6 0 -0.775829 0.800695 0.682096 5 6 0 0.270231 0.097561 1.456680 6 6 0 0.216974 -1.282640 1.585713 7 1 0 -0.331043 -3.137979 0.600802 8 1 0 -1.196281 -1.941112 -1.432815 9 1 0 0.821049 0.699259 2.180292 10 1 0 0.747175 -1.783574 2.396247 11 8 0 1.883495 1.510802 -0.632298 12 8 0 0.794621 -0.815420 -1.214944 13 16 0 1.619962 0.122629 -0.437582 14 6 0 -2.405628 0.446241 -1.178019 15 1 0 -2.861698 -0.144788 -1.959319 16 1 0 -2.825327 1.439857 -1.098313 17 6 0 -1.116084 2.068595 0.957687 18 1 0 -0.646077 2.653083 1.734825 19 1 0 -1.878972 2.613764 0.422585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955228 1.1016549 0.9364322 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5552722512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000054 -0.000280 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540662522E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013961 0.000020359 0.000008110 2 6 -0.000001403 0.000004614 0.000023258 3 6 -0.000001966 -0.000002298 0.000001717 4 6 -0.000006625 0.000000556 -0.000004107 5 6 -0.000000136 -0.000010178 0.000002206 6 6 -0.000004258 -0.000018809 -0.000021355 7 1 -0.000002772 -0.000000888 -0.000002087 8 1 0.000001174 0.000001622 -0.000002568 9 1 0.000000601 0.000003922 -0.000001017 10 1 -0.000003277 -0.000002483 0.000002857 11 8 0.000005004 0.000002155 0.000002126 12 8 0.000001550 -0.000001757 0.000004800 13 16 -0.000003915 0.000002518 -0.000009857 14 6 0.000002543 -0.000000541 -0.000003392 15 1 -0.000000585 -0.000000168 0.000000448 16 1 0.000000440 0.000000301 -0.000000589 17 6 -0.000000690 0.000000865 -0.000000384 18 1 -0.000000378 -0.000000195 0.000000597 19 1 0.000000731 0.000000406 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023258 RMS 0.000006647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029730 RMS 0.000004928 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 19 21 22 23 24 26 27 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11839 0.00218 0.01005 0.01151 0.01235 Eigenvalues --- 0.01637 0.01693 0.01979 0.02232 0.02627 Eigenvalues --- 0.02880 0.03115 0.04316 0.04475 0.04961 Eigenvalues --- 0.06551 0.07664 0.08119 0.08459 0.08567 Eigenvalues --- 0.08898 0.09888 0.10589 0.10596 0.10661 Eigenvalues --- 0.12092 0.13482 0.14032 0.14435 0.15616 Eigenvalues --- 0.22426 0.24043 0.24902 0.25868 0.26802 Eigenvalues --- 0.26926 0.27129 0.27460 0.27934 0.28149 Eigenvalues --- 0.29386 0.32166 0.33624 0.38763 0.44987 Eigenvalues --- 0.48920 0.51117 0.69593 0.74740 0.77205 Eigenvalues --- 0.78552 Eigenvectors required to have negative eigenvalues: R6 R15 A22 D36 R2 1 0.79944 -0.22710 0.19195 -0.17556 0.15989 D28 R11 D37 D4 D11 1 0.15505 -0.13814 -0.13657 0.11945 -0.11669 RFO step: Lambda0=1.106180147D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020602 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 -0.00001 0.00000 -0.00001 -0.00001 2.63213 R2 2.66461 -0.00003 0.00000 -0.00005 -0.00005 2.66456 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 -0.00001 0.00000 -0.00002 -0.00002 2.81132 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 3.62431 0.00000 0.00000 -0.00001 -0.00001 3.62429 R7 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00000 0.00000 0.00001 0.00001 2.62152 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69535 R15 2.78080 0.00000 0.00000 -0.00001 -0.00001 2.78078 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05873 A2 2.11121 0.00000 0.00000 -0.00003 -0.00003 2.11118 A3 2.10170 0.00000 0.00000 0.00005 0.00005 2.10174 A4 2.08639 0.00001 0.00000 0.00007 0.00007 2.08646 A5 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11135 A6 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67339 A7 2.04583 -0.00001 0.00000 -0.00004 -0.00004 2.04579 A8 1.63241 0.00000 0.00000 -0.00005 -0.00005 1.63236 A9 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A10 2.01010 0.00000 0.00000 -0.00002 -0.00002 2.01008 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16628 0.00000 0.00000 0.00001 0.00001 2.16629 A13 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A14 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A16 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 A17 2.02903 0.00000 0.00000 -0.00003 -0.00003 2.02900 A18 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08355 A21 2.10312 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.09580 0.00002 0.00000 0.00000 0.00000 2.09580 A23 2.28092 0.00001 0.00000 0.00011 0.00011 2.28103 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53187 0.00000 0.00000 0.00006 0.00006 -0.53182 D2 2.91659 0.00000 0.00000 -0.00002 -0.00002 2.91657 D3 1.16879 0.00000 0.00000 0.00001 0.00001 1.16879 D4 2.77179 0.00000 0.00000 -0.00002 -0.00002 2.77177 D5 -0.06293 0.00000 0.00000 -0.00009 -0.00009 -0.06303 D6 -1.81074 0.00000 0.00000 -0.00007 -0.00007 -1.81081 D7 0.02234 0.00000 0.00000 0.00002 0.00002 0.02236 D8 -2.99120 0.00000 0.00000 -0.00007 -0.00007 -2.99127 D9 3.00279 0.00000 0.00000 0.00008 0.00008 3.00287 D10 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01076 D11 0.51211 0.00000 0.00000 -0.00020 -0.00020 0.51190 D12 -2.61719 0.00000 0.00000 -0.00031 -0.00031 -2.61750 D13 -2.92503 0.00000 0.00000 -0.00012 -0.00012 -2.92515 D14 0.22887 0.00000 0.00000 -0.00024 -0.00024 0.22863 D15 -1.21221 0.00000 0.00000 -0.00017 -0.00017 -1.21238 D16 1.94169 -0.00001 0.00000 -0.00028 -0.00028 1.94141 D17 -1.12034 -0.00001 0.00000 -0.00008 -0.00008 -1.12042 D18 0.97747 0.00000 0.00000 -0.00002 -0.00002 0.97745 D19 3.03357 0.00000 0.00000 -0.00006 -0.00006 3.03350 D20 -0.01312 0.00000 0.00000 0.00025 0.00025 -0.01288 D21 -3.13865 0.00000 0.00000 0.00029 0.00029 -3.13836 D22 3.11569 0.00000 0.00000 0.00036 0.00036 3.11606 D23 -0.00983 0.00000 0.00000 0.00040 0.00040 -0.00943 D24 -0.02167 0.00000 0.00000 0.00010 0.00010 -0.02157 D25 3.12205 0.00000 0.00000 0.00009 0.00009 3.12214 D26 3.13337 0.00000 0.00000 -0.00002 -0.00002 3.13335 D27 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00613 D28 -0.47613 0.00000 0.00000 -0.00017 -0.00017 -0.47629 D29 3.04046 0.00000 0.00000 -0.00018 -0.00018 3.04028 D30 2.64974 0.00000 0.00000 -0.00021 -0.00021 2.64953 D31 -0.11686 0.00000 0.00000 -0.00022 -0.00022 -0.11708 D32 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13876 D33 -0.00748 0.00000 0.00000 -0.00003 -0.00003 -0.00752 D34 0.01990 0.00000 0.00000 0.00001 0.00001 0.01991 D35 -3.13205 0.00000 0.00000 0.00001 0.00001 -3.13204 D36 0.49152 0.00000 0.00000 0.00003 0.00003 0.49155 D37 -2.77958 0.00000 0.00000 0.00011 0.00011 -2.77947 D38 -3.04095 0.00000 0.00000 0.00003 0.00003 -3.04093 D39 -0.02887 0.00000 0.00000 0.00012 0.00012 -0.02876 D40 -1.84487 -0.00001 0.00000 0.00003 0.00003 -1.84484 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-4.462257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,12) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,14) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4263 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4715 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.08 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9566 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9633 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4184 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5414 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.972 -DE/DX = 0.0 ! ! A6 A(1,2,12) 95.8789 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2176 -DE/DX = 0.0 ! ! A8 A(3,2,12) 93.5301 -DE/DX = 0.0 ! ! A9 A(8,2,12) 95.5936 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1703 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7071 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.1185 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2475 -DE/DX = 0.0 ! ! A14 A(3,4,17) 123.3441 -DE/DX = 0.0 ! ! A15 A(5,4,17) 121.4018 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6319 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2546 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4418 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7088 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3785 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4998 -DE/DX = 0.0 ! ! A22 A(2,12,13) 120.0806 -DE/DX = 0.0 ! ! A23 A(11,13,12) 130.687 -DE/DX = 0.0 ! ! A24 A(3,14,15) 123.5074 -DE/DX = 0.0 ! ! A25 A(3,14,16) 123.4155 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.2969 -DE/DX = 0.0 ! ! A28 A(4,17,19) 123.6917 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4742 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.1083 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 66.9666 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 158.8117 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.6059 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -103.7475 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.383 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 172.0471 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6161 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3415 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -149.9537 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.5917 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 13.1131 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -69.4544 -DE/DX = 0.0 ! ! D16 D(12,2,3,14) 111.2504 -DE/DX = 0.0 ! ! D17 D(1,2,12,13) -64.1906 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) 56.005 -DE/DX = 0.0 ! ! D19 D(8,2,12,13) 173.8107 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7519 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) -179.8312 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 178.5161 -DE/DX = 0.0 ! ! D23 D(14,3,4,17) -0.5632 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -1.2416 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 178.8804 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 179.5289 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -0.3491 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.28 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.2057 -DE/DX = 0.0 ! ! D30 D(17,4,5,6) 151.8188 -DE/DX = 0.0 ! ! D31 D(17,4,5,9) -6.6955 -DE/DX = 0.0 ! ! D32 D(3,4,17,18) -179.8357 -DE/DX = 0.0 ! ! D33 D(3,4,17,19) -0.4287 -DE/DX = 0.0 ! ! D34 D(5,4,17,18) 1.14 -DE/DX = 0.0 ! ! D35 D(5,4,17,19) -179.453 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1622 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -159.2582 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.2339 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6543 -DE/DX = 0.0 ! ! D40 D(2,12,13,11) -105.7032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300421 -2.038152 0.936955 2 6 0 -0.912727 -1.605439 -0.236899 3 6 0 -1.616698 -0.294996 -0.257000 4 6 0 -1.078279 0.726584 0.679796 5 6 0 0.066459 0.284175 1.505913 6 6 0 0.209677 -1.060440 1.815658 7 1 0 -0.084739 -3.088449 1.099314 8 1 0 -1.136577 -2.304935 -1.044624 9 1 0 0.536624 1.047305 2.126907 10 1 0 0.815754 -1.370652 2.667394 11 8 0 1.437056 1.614002 -0.799889 12 8 0 0.678794 -0.896837 -1.038954 13 16 0 1.374100 0.241386 -0.417333 14 6 0 -2.666391 -0.094476 -1.065387 15 1 0 -3.045023 -0.841799 -1.747950 16 1 0 -3.220657 0.833513 -1.102788 17 6 0 -1.589911 1.960891 0.798171 18 1 0 -1.196618 2.703158 1.477020 19 1 0 -2.428927 2.319297 0.220989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392871 0.000000 3 C 2.489318 1.487696 0.000000 4 C 2.883567 2.511189 1.486980 0.000000 5 C 2.418991 2.750789 2.505259 1.479399 0.000000 6 C 1.410050 2.402042 2.866611 2.478400 1.387242 7 H 1.084437 2.161099 3.462639 3.964542 3.400408 8 H 2.167252 1.091707 2.211498 3.488141 3.828319 9 H 3.411257 3.837349 3.481606 2.192009 1.090438 10 H 2.164676 3.387874 3.952966 3.454896 2.156138 11 O 4.401555 4.025325 3.642035 3.050228 2.993944 12 O 2.483078 1.917902 2.498589 2.945658 2.871601 13 S 3.135986 2.944978 3.042743 2.730068 2.326076 14 C 3.658561 2.458606 1.339983 2.498381 3.771397 15 H 4.021544 2.722703 2.135893 3.495977 4.640772 16 H 4.575455 3.467679 2.135784 2.789054 4.232284 17 C 4.204093 3.774740 2.490609 1.341378 2.460862 18 H 4.855396 4.645656 3.488872 2.134577 2.729044 19 H 4.902093 4.232266 2.778978 2.138104 3.466945 6 7 8 9 10 6 C 0.000000 7 H 2.170865 0.000000 8 H 3.397408 2.513310 0.000000 9 H 2.155541 4.306565 4.908739 0.000000 10 H 1.090420 2.494111 4.296924 2.493302 0.000000 11 O 3.937027 5.294892 4.694844 3.114171 4.616950 12 O 2.897525 3.155683 2.297464 3.717873 3.739021 13 S 2.834939 3.939064 3.630529 2.797147 3.525047 14 C 4.183931 4.507187 2.688288 4.664087 5.261902 15 H 4.831167 4.681627 2.505514 5.604589 5.889019 16 H 4.885855 5.483158 3.767842 4.959213 5.946867 17 C 3.660907 5.277506 4.668906 2.668769 4.514465 18 H 4.031998 5.909455 5.607432 2.483612 4.697080 19 H 4.574694 5.959060 4.965427 3.747663 5.488950 11 12 13 14 15 11 O 0.000000 12 O 2.633710 0.000000 13 S 1.426320 1.471535 0.000000 14 C 4.452827 3.440166 4.105891 0.000000 15 H 5.197963 3.791110 4.740514 1.080623 0.000000 16 H 4.732357 4.266603 4.683188 1.081561 1.803816 17 C 3.440445 4.085177 3.635865 2.975936 4.056496 18 H 3.647851 4.775695 4.032057 4.055962 5.136512 19 H 4.060229 4.646386 4.380432 2.745443 3.774762 16 17 18 19 16 H 0.000000 17 C 2.746626 0.000000 18 H 3.774615 1.080035 0.000000 19 H 2.141676 1.079602 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394742 -2.055665 0.577507 2 6 0 -0.904002 -1.391579 -0.535926 3 6 0 -1.419779 -0.003812 -0.389914 4 6 0 -0.775829 0.800695 0.682096 5 6 0 0.270231 0.097561 1.456680 6 6 0 0.216974 -1.282640 1.585713 7 1 0 -0.331043 -3.137979 0.600802 8 1 0 -1.196281 -1.941112 -1.432815 9 1 0 0.821049 0.699259 2.180292 10 1 0 0.747175 -1.783574 2.396247 11 8 0 1.883495 1.510802 -0.632298 12 8 0 0.794621 -0.815420 -1.214944 13 16 0 1.619962 0.122629 -0.437582 14 6 0 -2.405628 0.446241 -1.178019 15 1 0 -2.861698 -0.144788 -1.959319 16 1 0 -2.825327 1.439857 -1.098313 17 6 0 -1.116084 2.068595 0.957687 18 1 0 -0.646077 2.653083 1.734825 19 1 0 -1.878972 2.613764 0.422585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955228 1.1016549 0.9364322 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10157 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18840 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27502 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28544 -0.14936 0.33854 0.18684 2 1PX 0.00906 -0.00759 0.01283 0.05066 -0.06063 3 1PY 0.04381 -0.11364 -0.05609 0.06451 0.01346 4 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08533 -0.30692 -0.16297 0.07351 0.37939 6 1PX 0.02478 -0.03349 0.03790 0.08469 -0.03943 7 1PY 0.03188 -0.05140 -0.02829 -0.11764 0.01501 8 1PZ 0.02666 -0.07937 -0.05410 0.10504 0.00064 9 3 C 1S 0.09642 -0.29676 -0.24425 -0.34322 0.25808 10 1PX 0.03862 -0.04825 0.00092 0.09986 -0.08183 11 1PY -0.00441 0.03579 -0.00905 -0.13128 -0.13771 12 1PZ 0.01846 -0.03500 -0.02841 0.05444 -0.14809 13 4 C 1S 0.12207 -0.26238 -0.25372 -0.26368 -0.35629 14 1PX 0.03358 -0.00491 0.00988 0.11115 -0.06798 15 1PY -0.03009 0.07159 0.01763 -0.11337 -0.12600 16 1PZ -0.01254 0.01806 0.00648 0.07668 -0.13451 17 5 C 1S 0.13612 -0.25197 -0.18781 0.16748 -0.33901 18 1PX -0.00151 0.06307 0.05362 0.03936 0.04866 19 1PY -0.01138 0.07124 0.01113 -0.16974 -0.05828 20 1PZ -0.05514 0.04925 0.02276 0.03359 0.00313 21 6 C 1S 0.09749 -0.28308 -0.16286 0.39604 -0.11293 22 1PX -0.00428 0.03995 0.03121 -0.01926 -0.03166 23 1PY 0.03261 -0.04339 -0.03445 -0.00729 -0.12227 24 1PZ -0.03771 0.08731 0.03374 -0.06430 -0.04833 25 7 H 1S 0.01823 -0.08182 -0.04332 0.12601 0.07648 26 8 H 1S 0.02075 -0.09668 -0.05223 0.00665 0.17539 27 9 H 1S 0.04512 -0.06920 -0.06748 0.04977 -0.16007 28 10 H 1S 0.02571 -0.08308 -0.04974 0.15433 -0.04954 29 11 O 1S 0.47369 0.42955 -0.33885 0.05215 0.09467 30 1PX -0.07191 -0.01588 0.00631 0.00253 0.00487 31 1PY -0.25713 -0.15229 0.07583 -0.01189 -0.02036 32 1PZ 0.02072 0.02008 -0.03887 0.01027 -0.00906 33 12 O 1S 0.37403 -0.27258 0.59735 -0.10085 0.01965 34 1PX 0.09394 0.01977 0.13301 -0.02328 -0.05900 35 1PY 0.16055 -0.01284 0.12029 -0.03724 -0.02315 36 1PZ 0.11542 -0.08208 0.09272 0.00979 0.00277 37 13 S 1S 0.61124 0.09346 0.11892 -0.00070 -0.01375 38 1PX -0.10428 0.14120 -0.14538 0.02204 0.02977 39 1PY 0.13465 0.27093 -0.30293 0.02927 0.03420 40 1PZ -0.12868 -0.01763 -0.14967 0.05176 -0.03985 41 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 42 1D+1 0.02006 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-0.01767 -0.01375 -0.01098 0.00042 0.02012 45 1D-2 0.04271 0.02786 0.05001 0.00844 0.00592 46 14 C 1S 0.00736 0.00821 -0.01622 0.03558 -0.03444 47 1PX 0.16051 -0.20414 -0.12084 0.06110 0.01420 48 1PY -0.19007 0.06472 -0.02423 0.41039 0.23052 49 1PZ 0.08680 -0.11347 -0.11233 0.28401 0.08340 50 15 H 1S -0.02001 0.09416 0.10283 -0.31303 -0.16075 51 16 H 1S -0.16848 0.10080 0.00899 0.27112 0.15717 52 17 C 1S 0.00515 -0.01668 0.00595 -0.03884 -0.02538 53 1PX 0.13150 -0.00121 -0.08930 0.27784 -0.20260 54 1PY -0.29840 -0.05406 0.22710 0.10773 -0.02149 55 1PZ -0.01434 -0.01388 0.04676 0.35415 -0.26562 56 18 H 1S -0.08175 -0.02862 0.08713 0.28987 -0.22509 57 19 H 1S -0.17436 -0.02125 0.11508 -0.22606 0.19409 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02475 -0.02008 0.01441 0.01777 2 1PX -0.23394 -0.00009 0.00247 -0.17032 -0.02167 3 1PY 0.03496 -0.27159 -0.10111 -0.00941 0.15160 4 1PZ 0.11079 0.14521 -0.05714 -0.13804 0.06836 5 2 C 1S 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0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830028 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319891 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357988 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838985 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.339795 2 C 0.122749 3 C -0.021826 4 C 0.069555 5 C -0.345787 6 C -0.005664 7 H 0.166723 8 H 0.143179 9 H 0.167766 10 H 0.136605 11 O -0.612433 12 O -0.610854 13 S 1.169972 14 C -0.319891 15 H 0.156597 16 H 0.161127 17 C -0.357988 18 H 0.161015 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173071 2 C 0.265927 3 C -0.021826 4 C 0.069555 5 C -0.178021 6 C 0.130940 11 O -0.612433 12 O -0.610854 13 S 1.169972 14 C -0.002167 17 C -0.038022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0777 Z= 1.4851 Tot= 1.9354 N-N= 3.495552722512D+02 E-N=-6.274444732779D+02 KE=-3.453924461295D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168418 -0.927398 2 O -1.107186 -1.027418 3 O -1.071303 -0.930991 4 O -1.014347 -1.021950 5 O -0.990059 -1.003304 6 O -0.899026 -0.909160 7 O -0.848094 -0.862472 8 O -0.772122 -0.773509 9 O -0.748549 -0.638204 10 O -0.716586 -0.719277 11 O -0.633575 -0.629356 12 O -0.607323 -0.580565 13 O -0.601205 -0.604266 14 O -0.586700 -0.497771 15 O -0.546543 -0.405652 16 O -0.539326 -0.464994 17 O -0.525069 -0.511821 18 O -0.518664 -0.434498 19 O -0.510340 -0.528882 20 O -0.490992 -0.485149 21 O -0.471881 -0.380368 22 O -0.454002 -0.435137 23 O -0.443489 -0.394742 24 O -0.433305 -0.382361 25 O -0.426184 -0.355219 26 O -0.402676 -0.386108 27 O -0.369115 -0.361200 28 O -0.350112 -0.281334 29 O -0.307688 -0.336515 30 V -0.030769 -0.281989 31 V -0.015051 -0.177755 32 V 0.022359 -0.140967 33 V 0.028400 -0.244861 34 V 0.044689 -0.247380 35 V 0.084173 -0.211980 36 V 0.101568 -0.068079 37 V 0.133937 -0.221183 38 V 0.138735 -0.224535 39 V 0.152071 -0.239692 40 V 0.166329 -0.180805 41 V 0.173052 -0.214219 42 V 0.188405 -0.249073 43 V 0.195938 -0.212920 44 V 0.208030 -0.210116 45 V 0.209867 -0.233962 46 V 0.211690 -0.217173 47 V 0.214690 -0.225437 48 V 0.219737 -0.241855 49 V 0.222779 -0.243532 50 V 0.227005 -0.244673 51 V 0.228416 -0.232245 52 V 0.238944 -0.253144 53 V 0.275023 -0.067962 54 V 0.285011 -0.126669 55 V 0.290412 -0.107162 56 V 0.297687 -0.108782 57 V 0.326578 -0.045348 Total kinetic energy from orbitals=-3.453924461295D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.3004205441 ,-2.038152246,0.9369545596|C,-0.9127267143,-1.6054390693,-0.2368985847 |C,-1.6166981547,-0.2949964169,-0.2569998272|C,-1.07827882,0.726583907 3,0.679796052|C,0.0664594191,0.2841747075,1.5059132387|C,0.2096769509, -1.0604396822,1.8156583592|H,-0.0847386882,-3.0884493458,1.0993136801| H,-1.1365771095,-2.3049352472,-1.0446236949|H,0.5366236521,1.047304836 7,2.1269071162|H,0.8157539889,-1.3706518645,2.6673941654|O,1.437056486 9,1.6140021585,-0.7998885747|O,0.6787937662,-0.8968374591,-1.038954348 |S,1.3740996835,0.2413856861,-0.4173331639|C,-2.6663912751,-0.09447618 85,-1.0653871508|H,-3.045022715,-0.8417990342,-1.747950116|H,-3.220656 6288,0.8335134948,-1.1027880061|C,-1.5899114934,1.9608911061,0.7981714 76|H,-1.196617683,2.7031582289,1.4770204354|H,-2.4289266112,2.31929731 78,0.2209890037||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD= 7.417e-009|RMSF=6.647e-006|Dipole=-0.172354,-0.3713423,0.6420198|PG=C0 1 [X(C8H8O2S1)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:32:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3004205441,-2.038152246,0.9369545596 C,0,-0.9127267143,-1.6054390693,-0.2368985847 C,0,-1.6166981547,-0.2949964169,-0.2569998272 C,0,-1.07827882,0.7265839073,0.679796052 C,0,0.0664594191,0.2841747075,1.5059132387 C,0,0.2096769509,-1.0604396822,1.8156583592 H,0,-0.0847386882,-3.0884493458,1.0993136801 H,0,-1.1365771095,-2.3049352472,-1.0446236949 H,0,0.5366236521,1.0473048367,2.1269071162 H,0,0.8157539889,-1.3706518645,2.6673941654 O,0,1.4370564869,1.6140021585,-0.7998885747 O,0,0.6787937662,-0.8968374591,-1.038954348 S,0,1.3740996835,0.2413856861,-0.4173331639 C,0,-2.6663912751,-0.0944761885,-1.0653871508 H,0,-3.045022715,-0.8417990342,-1.747950116 H,0,-3.2206566288,0.8335134948,-1.1027880061 C,0,-1.5899114934,1.9608911061,0.798171476 H,0,-1.196617683,2.7031582289,1.4770204354 H,0,-2.4289266112,2.3192973178,0.2209890037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4263 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4715 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9566 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9633 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4184 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5414 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.972 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 95.8789 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2176 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 93.5301 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 95.5936 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1703 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.7071 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 124.1185 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2475 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 123.3441 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 121.4018 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6319 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.2546 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.4418 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7088 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3785 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4998 calculate D2E/DX2 analytically ! ! A22 A(2,12,13) 120.0806 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 130.687 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 123.5074 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 123.4155 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0771 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.2969 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 123.6917 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4742 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.1083 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 66.9666 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 158.8117 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.6059 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) -103.7475 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -171.383 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 172.0471 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.6161 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3415 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) -149.9537 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -167.5917 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 13.1131 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) -69.4544 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,14) 111.2504 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,13) -64.1906 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) 56.005 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,13) 173.8107 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7519 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) -179.8312 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 178.5161 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,17) -0.5632 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -1.2416 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 178.8804 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 179.5289 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -0.3491 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.28 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 174.2057 calculate D2E/DX2 analytically ! ! D30 D(17,4,5,6) 151.8188 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,9) -6.6955 calculate D2E/DX2 analytically ! ! D32 D(3,4,17,18) -179.8357 calculate D2E/DX2 analytically ! ! D33 D(3,4,17,19) -0.4287 calculate D2E/DX2 analytically ! ! D34 D(5,4,17,18) 1.14 calculate D2E/DX2 analytically ! ! D35 D(5,4,17,19) -179.453 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1622 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -159.2582 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -174.2339 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.6543 calculate D2E/DX2 analytically ! ! D40 D(2,12,13,11) -105.7032 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300421 -2.038152 0.936955 2 6 0 -0.912727 -1.605439 -0.236899 3 6 0 -1.616698 -0.294996 -0.257000 4 6 0 -1.078279 0.726584 0.679796 5 6 0 0.066459 0.284175 1.505913 6 6 0 0.209677 -1.060440 1.815658 7 1 0 -0.084739 -3.088449 1.099314 8 1 0 -1.136577 -2.304935 -1.044624 9 1 0 0.536624 1.047305 2.126907 10 1 0 0.815754 -1.370652 2.667394 11 8 0 1.437056 1.614002 -0.799889 12 8 0 0.678794 -0.896837 -1.038954 13 16 0 1.374100 0.241386 -0.417333 14 6 0 -2.666391 -0.094476 -1.065387 15 1 0 -3.045023 -0.841799 -1.747950 16 1 0 -3.220657 0.833513 -1.102788 17 6 0 -1.589911 1.960891 0.798171 18 1 0 -1.196618 2.703158 1.477020 19 1 0 -2.428927 2.319297 0.220989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392871 0.000000 3 C 2.489318 1.487696 0.000000 4 C 2.883567 2.511189 1.486980 0.000000 5 C 2.418991 2.750789 2.505259 1.479399 0.000000 6 C 1.410050 2.402042 2.866611 2.478400 1.387242 7 H 1.084437 2.161099 3.462639 3.964542 3.400408 8 H 2.167252 1.091707 2.211498 3.488141 3.828319 9 H 3.411257 3.837349 3.481606 2.192009 1.090438 10 H 2.164676 3.387874 3.952966 3.454896 2.156138 11 O 4.401555 4.025325 3.642035 3.050228 2.993944 12 O 2.483078 1.917902 2.498589 2.945658 2.871601 13 S 3.135986 2.944978 3.042743 2.730068 2.326076 14 C 3.658561 2.458606 1.339983 2.498381 3.771397 15 H 4.021544 2.722703 2.135893 3.495977 4.640772 16 H 4.575455 3.467679 2.135784 2.789054 4.232284 17 C 4.204093 3.774740 2.490609 1.341378 2.460862 18 H 4.855396 4.645656 3.488872 2.134577 2.729044 19 H 4.902093 4.232266 2.778978 2.138104 3.466945 6 7 8 9 10 6 C 0.000000 7 H 2.170865 0.000000 8 H 3.397408 2.513310 0.000000 9 H 2.155541 4.306565 4.908739 0.000000 10 H 1.090420 2.494111 4.296924 2.493302 0.000000 11 O 3.937027 5.294892 4.694844 3.114171 4.616950 12 O 2.897525 3.155683 2.297464 3.717873 3.739021 13 S 2.834939 3.939064 3.630529 2.797147 3.525047 14 C 4.183931 4.507187 2.688288 4.664087 5.261902 15 H 4.831167 4.681627 2.505514 5.604589 5.889019 16 H 4.885855 5.483158 3.767842 4.959213 5.946867 17 C 3.660907 5.277506 4.668906 2.668769 4.514465 18 H 4.031998 5.909455 5.607432 2.483612 4.697080 19 H 4.574694 5.959060 4.965427 3.747663 5.488950 11 12 13 14 15 11 O 0.000000 12 O 2.633710 0.000000 13 S 1.426320 1.471535 0.000000 14 C 4.452827 3.440166 4.105891 0.000000 15 H 5.197963 3.791110 4.740514 1.080623 0.000000 16 H 4.732357 4.266603 4.683188 1.081561 1.803816 17 C 3.440445 4.085177 3.635865 2.975936 4.056496 18 H 3.647851 4.775695 4.032057 4.055962 5.136512 19 H 4.060229 4.646386 4.380432 2.745443 3.774762 16 17 18 19 16 H 0.000000 17 C 2.746626 0.000000 18 H 3.774615 1.080035 0.000000 19 H 2.141676 1.079602 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394742 -2.055665 0.577507 2 6 0 -0.904002 -1.391579 -0.535926 3 6 0 -1.419779 -0.003812 -0.389914 4 6 0 -0.775829 0.800695 0.682096 5 6 0 0.270231 0.097561 1.456680 6 6 0 0.216974 -1.282640 1.585713 7 1 0 -0.331043 -3.137979 0.600802 8 1 0 -1.196281 -1.941112 -1.432815 9 1 0 0.821049 0.699259 2.180292 10 1 0 0.747175 -1.783574 2.396247 11 8 0 1.883495 1.510802 -0.632298 12 8 0 0.794621 -0.815420 -1.214944 13 16 0 1.619962 0.122629 -0.437582 14 6 0 -2.405628 0.446241 -1.178019 15 1 0 -2.861698 -0.144788 -1.959319 16 1 0 -2.825327 1.439857 -1.098313 17 6 0 -1.116084 2.068595 0.957687 18 1 0 -0.646077 2.653083 1.734825 19 1 0 -1.878972 2.613764 0.422585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955228 1.1016549 0.9364322 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.745954122329 -3.884644598784 1.091330820027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.708316659520 -2.629702429074 -1.012752916906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.682992634147 -0.007204209385 -0.736831402003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.466105108121 1.513093906310 1.288974458419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.510663456194 0.184363345180 2.752726208553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.410020914296 -2.423838917007 2.996562686121 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.625580585901 -5.929921090479 1.135351119996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.260643797755 -3.668169609904 -2.707627714020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.551557972585 1.321408068752 4.120155124444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.411956481972 -3.370466670325 4.528251357998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.559289241853 2.855002159560 -1.194870651337 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 1.501616997727 -1.540920565063 -2.295911572476 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S13 Shell 13 SPD 6 bf 37 - 45 3.061285147692 0.231735247846 -0.826910363788 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom C14 Shell 14 SP 6 bf 46 - 49 -4.545977217849 0.843272792990 -2.226132366251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.407825183845 -0.273608772342 -3.702576821281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.339093703823 2.720935489030 -2.075510322449 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -2.109094021084 3.909077969488 1.809766883424 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.220909235483 5.013600217125 3.278344874020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -3.550741872101 4.939298488324 0.798569764088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5552722512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540663346E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10157 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18840 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27502 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28544 -0.14936 0.33854 0.18684 2 1PX 0.00906 -0.00759 0.01283 0.05066 -0.06063 3 1PY 0.04381 -0.11364 -0.05609 0.06451 0.01346 4 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08533 -0.30692 -0.16297 0.07351 0.37939 6 1PX 0.02478 -0.03349 0.03790 0.08469 -0.03943 7 1PY 0.03188 -0.05140 -0.02829 -0.11764 0.01501 8 1PZ 0.02666 -0.07937 -0.05410 0.10504 0.00064 9 3 C 1S 0.09642 -0.29676 -0.24425 -0.34322 0.25808 10 1PX 0.03862 -0.04825 0.00092 0.09986 -0.08183 11 1PY -0.00441 0.03579 -0.00905 -0.13128 -0.13771 12 1PZ 0.01846 -0.03500 -0.02841 0.05444 -0.14809 13 4 C 1S 0.12207 -0.26238 -0.25372 -0.26368 -0.35629 14 1PX 0.03358 -0.00491 0.00988 0.11115 -0.06798 15 1PY -0.03009 0.07159 0.01763 -0.11337 -0.12600 16 1PZ -0.01254 0.01806 0.00648 0.07668 -0.13451 17 5 C 1S 0.13612 -0.25197 -0.18781 0.16748 -0.33901 18 1PX -0.00151 0.06307 0.05362 0.03936 0.04866 19 1PY -0.01138 0.07124 0.01113 -0.16974 -0.05828 20 1PZ -0.05514 0.04925 0.02276 0.03359 0.00313 21 6 C 1S 0.09749 -0.28308 -0.16286 0.39604 -0.11293 22 1PX -0.00428 0.03995 0.03121 -0.01926 -0.03166 23 1PY 0.03261 -0.04339 -0.03445 -0.00729 -0.12227 24 1PZ -0.03771 0.08731 0.03374 -0.06430 -0.04833 25 7 H 1S 0.01823 -0.08182 -0.04332 0.12601 0.07648 26 8 H 1S 0.02075 -0.09668 -0.05223 0.00665 0.17539 27 9 H 1S 0.04512 -0.06920 -0.06748 0.04977 -0.16007 28 10 H 1S 0.02571 -0.08308 -0.04974 0.15433 -0.04954 29 11 O 1S 0.47369 0.42955 -0.33885 0.05215 0.09467 30 1PX -0.07191 -0.01588 0.00631 0.00253 0.00487 31 1PY -0.25713 -0.15229 0.07583 -0.01189 -0.02036 32 1PZ 0.02072 0.02008 -0.03887 0.01027 -0.00906 33 12 O 1S 0.37403 -0.27258 0.59735 -0.10085 0.01965 34 1PX 0.09394 0.01977 0.13301 -0.02328 -0.05900 35 1PY 0.16055 -0.01284 0.12029 -0.03724 -0.02315 36 1PZ 0.11542 -0.08208 0.09272 0.00979 0.00277 37 13 S 1S 0.61124 0.09346 0.11892 -0.00070 -0.01375 38 1PX -0.10428 0.14120 -0.14538 0.02204 0.02977 39 1PY 0.13465 0.27093 -0.30293 0.02927 0.03420 40 1PZ -0.12868 -0.01763 -0.14967 0.05176 -0.03985 41 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 42 1D+1 0.02006 -0.00939 0.03637 -0.00885 0.00191 43 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 44 1D+2 -0.05948 -0.04307 0.01944 -0.00414 -0.00795 45 1D-2 0.05837 0.00225 0.02863 -0.00222 0.00451 46 14 C 1S 0.02795 -0.12921 -0.14398 -0.36940 0.27120 47 1PX 0.01888 -0.05785 -0.04950 -0.08637 0.05893 48 1PY -0.00558 0.02881 0.01938 0.01330 -0.08018 49 1PZ 0.01251 -0.04590 -0.04693 -0.07869 0.02172 50 15 H 1S 0.00801 -0.04390 -0.04802 -0.13013 0.12840 51 16 H 1S 0.00938 -0.04277 -0.05451 -0.15694 0.07423 52 17 C 1S 0.04180 -0.10387 -0.14568 -0.28325 -0.36015 53 1PX 0.01341 -0.01273 -0.01487 0.00354 -0.05870 54 1PY -0.02798 0.06517 0.07022 0.08497 0.10815 55 1PZ -0.00763 0.01555 0.01748 0.04934 -0.00809 56 18 H 1S 0.01454 -0.03218 -0.04942 -0.09148 -0.15499 57 19 H 1S 0.01221 -0.03657 -0.05409 -0.13037 -0.11568 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.24216 0.32344 -0.10589 0.11439 -0.23695 2 1PX 0.09565 0.09883 -0.06963 -0.05353 0.02410 3 1PY 0.02694 -0.08058 -0.00929 -0.05518 0.13169 4 1PZ 0.19829 0.16185 -0.17871 -0.08838 0.07238 5 2 C 1S -0.33546 -0.18360 0.25070 0.03586 0.13538 6 1PX -0.05835 0.05449 -0.02305 -0.03269 -0.13166 7 1PY 0.12474 -0.14168 -0.12686 -0.11889 0.20568 8 1PZ -0.05990 0.06649 -0.16670 0.07627 -0.11324 9 3 C 1S 0.11453 -0.15044 -0.23552 -0.10147 0.18765 10 1PX -0.15814 -0.17226 -0.10654 -0.04912 0.04395 11 1PY 0.10555 0.14104 -0.17721 -0.00791 -0.17908 12 1PZ -0.11524 -0.08502 -0.21661 -0.03609 -0.06269 13 4 C 1S -0.14365 -0.12559 -0.21663 -0.03474 -0.20504 14 1PX 0.04410 -0.13570 0.14328 0.08776 -0.13447 15 1PY -0.15777 0.24442 0.14890 0.02411 0.07249 16 1PZ -0.02107 0.00189 0.22550 0.04797 -0.10418 17 5 C 1S 0.26471 -0.26039 0.27557 0.04580 -0.13658 18 1PX 0.06616 0.04453 0.12063 0.06005 0.12143 19 1PY -0.15824 -0.10308 0.05338 0.10339 -0.22553 20 1PZ 0.07083 0.06084 0.16307 -0.06815 0.08531 21 6 C 1S 0.29881 0.26220 -0.04298 -0.15153 0.21145 22 1PX 0.07646 -0.01652 0.08194 -0.01038 0.11090 23 1PY 0.13493 -0.25074 0.19089 0.00722 0.01524 24 1PZ 0.09299 -0.02091 0.09139 -0.08065 0.13660 25 7 H 1S -0.11858 0.19703 -0.04710 0.08134 -0.18728 26 8 H 1S -0.14881 -0.07831 0.24037 0.01707 0.07499 27 9 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06642 28 10 H 1S 0.15836 0.17145 -0.00711 -0.11079 0.18938 29 11 O 1S -0.05659 0.04160 0.08319 -0.46900 -0.14906 30 1PX 0.00089 0.01636 0.00747 -0.04838 -0.00599 31 1PY -0.00395 -0.00394 0.03587 -0.22339 -0.09509 32 1PZ 0.00642 -0.01891 0.01488 0.05228 0.00177 33 12 O 1S -0.05032 0.05062 0.13593 -0.46265 -0.15587 34 1PX 0.06764 0.08122 -0.09720 0.18365 0.01979 35 1PY 0.04200 -0.00062 -0.08556 0.16085 0.08153 36 1PZ -0.00740 -0.02127 -0.03067 0.16085 0.04601 37 13 S 1S 0.04863 -0.00908 -0.07788 0.48628 0.16511 38 1PX -0.00663 0.04608 0.00324 -0.00172 0.02102 39 1PY -0.02471 -0.02005 0.01870 -0.05945 -0.01557 40 1PZ 0.02892 -0.06762 0.04456 0.06962 -0.00786 41 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 42 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 43 1D-1 0.00381 0.00578 -0.00429 0.00638 -0.00474 44 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 45 1D-2 -0.00062 0.00758 -0.00102 -0.00606 0.00179 46 14 C 1S 0.37686 0.25396 0.17506 0.10570 -0.22438 47 1PX 0.01632 -0.06091 -0.11030 -0.06739 0.15785 48 1PY -0.00807 0.06977 -0.04453 0.01531 -0.12657 49 1PZ 0.01199 -0.02089 -0.14250 -0.05514 0.09113 50 15 H 1S 0.16671 0.11899 0.18435 0.08555 -0.14791 51 16 H 1S 0.16068 0.17272 0.08386 0.07087 -0.19840 52 17 C 1S -0.31330 0.32632 0.18664 -0.00418 0.24492 53 1PX -0.01843 -0.05538 0.03905 0.02797 -0.09305 54 1PY 0.03382 0.06701 0.13315 0.01890 0.20262 55 1PZ 0.00025 -0.01791 0.10703 0.02074 0.00344 56 18 H 1S -0.13801 0.15016 0.18450 0.01921 0.16157 57 19 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.05133 -0.05343 0.17607 -0.04410 -0.02459 2 1PX -0.00538 -0.04683 -0.10275 -0.22718 -0.02608 3 1PY 0.37515 -0.04622 -0.13179 0.11029 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0.06384 0.09629 -0.26354 25 7 H 1S -0.16434 -0.09962 0.16754 -0.14528 -0.11328 26 8 H 1S -0.03015 -0.28496 0.11977 0.07551 0.18254 27 9 H 1S -0.03173 0.27632 -0.10764 -0.04787 0.19477 28 10 H 1S -0.07459 0.19900 0.06682 0.14974 -0.14790 29 11 O 1S 0.15543 -0.02218 0.11525 0.02895 0.04480 30 1PX 0.18866 0.15459 0.36831 0.03608 0.13902 31 1PY 0.18108 -0.07428 0.10713 0.03685 0.07090 32 1PZ 0.18307 0.09315 0.19444 -0.02583 -0.06807 33 12 O 1S -0.03149 0.06163 0.01914 -0.03925 -0.03520 34 1PX 0.14933 0.02152 0.22504 0.03975 0.08637 35 1PY -0.22506 -0.11516 -0.27650 -0.01792 0.03496 36 1PZ 0.30916 0.03248 0.14438 0.08260 -0.03468 37 13 S 1S 0.08328 0.01486 0.10250 0.01645 0.02614 38 1PX 0.09774 0.14690 0.24796 0.01295 0.07339 39 1PY -0.22101 -0.01603 -0.22169 -0.05156 -0.07818 40 1PZ 0.22385 0.05473 0.19171 -0.01759 -0.04100 41 1D 0 -0.02787 -0.01570 -0.01902 -0.00639 0.01883 42 1D+1 -0.00696 -0.00165 -0.01654 -0.00018 -0.00071 43 1D-1 0.03848 0.01418 0.04615 0.00329 0.00694 44 1D+2 -0.01767 -0.01375 -0.01098 0.00042 0.02012 45 1D-2 0.04271 0.02786 0.05001 0.00844 0.00592 46 14 C 1S 0.00736 0.00821 -0.01622 0.03558 -0.03444 47 1PX 0.16051 -0.20414 -0.12084 0.06110 0.01420 48 1PY -0.19007 0.06472 -0.02423 0.41039 0.23052 49 1PZ 0.08680 -0.11347 -0.11233 0.28401 0.08340 50 15 H 1S -0.02001 0.09416 0.10283 -0.31303 -0.16075 51 16 H 1S -0.16848 0.10080 0.00899 0.27112 0.15717 52 17 C 1S 0.00515 -0.01668 0.00595 -0.03884 -0.02538 53 1PX 0.13150 -0.00121 -0.08930 0.27784 -0.20260 54 1PY -0.29840 -0.05406 0.22710 0.10773 -0.02149 55 1PZ -0.01434 -0.01388 0.04676 0.35415 -0.26562 56 18 H 1S -0.08175 -0.02862 0.08713 0.28987 -0.22509 57 19 H 1S -0.17436 -0.02125 0.11508 -0.22606 0.19409 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02475 -0.02008 0.01441 0.01777 2 1PX -0.23394 -0.00009 0.00247 -0.17032 -0.02167 3 1PY 0.03496 -0.27159 -0.10111 -0.00941 0.15160 4 1PZ 0.11079 0.14521 -0.05714 -0.13804 0.06836 5 2 C 1S 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0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.339795 2 C 0.122749 3 C -0.021826 4 C 0.069555 5 C -0.345787 6 C -0.005664 7 H 0.166723 8 H 0.143179 9 H 0.167766 10 H 0.136605 11 O -0.612433 12 O -0.610854 13 S 1.169972 14 C -0.319891 15 H 0.156597 16 H 0.161127 17 C -0.357988 18 H 0.161015 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173072 2 C 0.265927 3 C -0.021826 4 C 0.069555 5 C -0.178021 6 C 0.130941 11 O -0.612433 12 O -0.610854 13 S 1.169972 14 C -0.002167 17 C -0.038022 APT charges: 1 1 C -0.749270 2 C 0.317511 3 C -0.021251 4 C 0.124485 5 C -0.604795 6 C 0.316030 7 H 0.217130 8 H 0.142627 9 H 0.180124 10 H 0.156109 11 O -0.678062 12 O -0.518545 13 S 1.197325 14 C -0.384242 15 H 0.211953 16 H 0.162701 17 C -0.441840 18 H 0.213616 19 H 0.158399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532141 2 C 0.460138 3 C -0.021251 4 C 0.124485 5 C -0.424671 6 C 0.472139 11 O -0.678062 12 O -0.518545 13 S 1.197325 14 C -0.009587 17 C -0.069826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0777 Z= 1.4851 Tot= 1.9354 N-N= 3.495552722512D+02 E-N=-6.274444732989D+02 KE=-3.453924460922D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168418 -0.927398 2 O -1.107186 -1.027418 3 O -1.071303 -0.930991 4 O -1.014347 -1.021950 5 O -0.990059 -1.003304 6 O -0.899026 -0.909160 7 O -0.848094 -0.862472 8 O -0.772122 -0.773509 9 O -0.748549 -0.638204 10 O -0.716586 -0.719277 11 O -0.633575 -0.629356 12 O -0.607323 -0.580565 13 O -0.601205 -0.604266 14 O -0.586700 -0.497771 15 O -0.546543 -0.405652 16 O -0.539326 -0.464994 17 O -0.525069 -0.511821 18 O -0.518664 -0.434498 19 O -0.510340 -0.528882 20 O -0.490992 -0.485149 21 O -0.471881 -0.380368 22 O -0.454002 -0.435137 23 O -0.443489 -0.394742 24 O -0.433305 -0.382361 25 O -0.426184 -0.355219 26 O -0.402676 -0.386108 27 O -0.369115 -0.361200 28 O -0.350112 -0.281334 29 O -0.307688 -0.336515 30 V -0.030769 -0.281989 31 V -0.015051 -0.177755 32 V 0.022359 -0.140967 33 V 0.028400 -0.244861 34 V 0.044689 -0.247380 35 V 0.084173 -0.211980 36 V 0.101568 -0.068079 37 V 0.133937 -0.221183 38 V 0.138735 -0.224535 39 V 0.152071 -0.239692 40 V 0.166329 -0.180805 41 V 0.173052 -0.214219 42 V 0.188405 -0.249073 43 V 0.195938 -0.212920 44 V 0.208030 -0.210116 45 V 0.209867 -0.233962 46 V 0.211690 -0.217173 47 V 0.214690 -0.225437 48 V 0.219737 -0.241855 49 V 0.222779 -0.243532 50 V 0.227005 -0.244673 51 V 0.228416 -0.232245 52 V 0.238944 -0.253144 53 V 0.275023 -0.067962 54 V 0.285011 -0.126669 55 V 0.290412 -0.107162 56 V 0.297687 -0.108782 57 V 0.326578 -0.045348 Total kinetic energy from orbitals=-3.453924460922D+01 Exact polarizability: 93.858 11.213 130.085 19.081 6.221 92.192 Approx polarizability: 69.756 17.920 123.297 17.783 5.505 75.209 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.7864 -1.4499 -0.3264 -0.0195 0.1892 0.9039 Low frequencies --- 2.4747 53.3838 97.6157 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9141573 14.0318562 46.6104083 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.7864 53.3838 97.6157 Red. masses -- 9.3138 4.0846 6.4754 Frc consts -- 1.2791 0.0069 0.0364 IR Inten -- 36.8307 0.2382 1.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 2 6 0.45 0.19 -0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 3 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 5 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 6 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 7 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 8 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 9 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 10 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 11 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 12 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 13 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 14 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 15 1 0.03 -0.01 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 16 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 17 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 18 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 19 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 4 5 6 A A A Frequencies -- 146.6800 181.2493 222.1779 Red. masses -- 6.8148 10.3158 5.5509 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2155 0.3188 14.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 2 6 -0.04 -0.09 0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 3 6 0.01 -0.07 0.03 0.01 -0.07 0.04 0.08 0.05 0.04 4 6 0.04 -0.04 -0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 5 6 0.06 -0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 6 6 0.12 -0.01 0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 7 1 0.10 -0.04 0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 8 1 -0.12 -0.16 0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 9 1 0.07 0.03 -0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 10 1 0.18 0.04 0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 11 8 0.00 0.03 0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 12 8 -0.25 0.14 -0.13 -0.14 0.14 0.12 -0.04 -0.03 -0.16 13 16 -0.14 0.01 -0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 14 6 0.20 0.00 -0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 15 1 0.24 -0.01 -0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 16 1 0.32 0.06 -0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 17 6 0.14 0.02 -0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 18 1 0.21 0.07 -0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 19 1 0.16 0.01 -0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 7 8 9 A A A Frequencies -- 252.8225 296.5994 327.8773 Red. masses -- 4.6250 11.4313 3.0709 Frc consts -- 0.1742 0.5925 0.1945 IR Inten -- 13.8857 40.6177 16.2904 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 7 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 8 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 9 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 10 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 11 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 12 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 13 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 17 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 18 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 19 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 10 11 12 A A A Frequencies -- 334.9926 401.4654 427.4623 Red. masses -- 7.2766 2.5836 3.0197 Frc consts -- 0.4811 0.2453 0.3251 IR Inten -- 72.0818 0.0323 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 0.01 0.09 0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 5 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 6 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 8 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 9 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 10 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 11 8 -0.01 0.08 0.07 0.00 0.01 0.01 0.02 0.01 0.00 12 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 13 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 0.01 0.00 14 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 0.05 0.02 -0.01 15 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 16 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 6 0.08 0.08 0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 18 1 0.24 0.02 0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 19 1 0.17 0.21 0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 13 14 15 A A A Frequencies -- 455.3270 490.9705 550.0852 Red. masses -- 2.7441 3.6164 3.3709 Frc consts -- 0.3352 0.5136 0.6010 IR Inten -- 7.1838 3.2472 3.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 4 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 5 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 6 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 7 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 8 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 9 1 -0.08 0.10 0.02 0.16 -0.03 0.06 -0.02 -0.13 -0.17 10 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 12 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 13 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 17 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 18 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 19 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 16 17 18 A A A Frequencies -- 596.8139 603.7385 720.9556 Red. masses -- 1.1845 1.4057 3.5491 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4544 5.3337 5.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 2 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 3 6 0.00 -0.01 0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 4 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 5 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 6 6 -0.04 0.02 0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 7 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 8 1 -0.08 -0.02 0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 9 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 10 1 -0.11 0.02 0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 15 1 0.24 0.09 -0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 16 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 17 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 18 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 19 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 19 20 21 A A A Frequencies -- 779.3093 823.6132 840.7379 Red. masses -- 1.4028 5.1098 2.8440 Frc consts -- 0.5020 2.0422 1.1844 IR Inten -- 112.2744 0.7721 1.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 4 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 6 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 7 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 8 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 9 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 11 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 12 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 13 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 19 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 22 23 24 A A A Frequencies -- 856.1310 916.8003 947.1548 Red. masses -- 2.6352 1.4187 1.5575 Frc consts -- 1.1380 0.7026 0.8232 IR Inten -- 6.6288 2.7890 7.9069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 2 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 3 6 -0.01 -0.03 -0.04 -0.02 0.01 0.02 0.00 0.04 0.00 4 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 5 6 0.03 0.00 0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 6 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 0.02 0.00 0.04 7 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 8 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 9 1 0.03 -0.06 0.10 0.56 0.07 -0.47 -0.18 0.02 0.04 10 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 0.06 0.08 0.06 11 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 12 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 13 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 14 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 0.02 0.01 0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 18 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 19 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 25 26 27 A A A Frequencies -- 949.9013 980.5247 989.3761 Red. masses -- 1.5538 1.5751 1.5626 Frc consts -- 0.8261 0.8922 0.9012 IR Inten -- 4.4780 2.6671 47.8401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 5 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 8 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 9 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 1 0.23 0.15 -0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 11 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 12 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 13 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 14 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 -0.10 0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 18 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 19 1 -0.05 -0.56 -0.33 0.07 0.21 0.04 0.03 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5613 1039.6122 1138.5819 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0284 102.9433 7.8842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 3 6 0.02 0.01 -0.02 -0.04 -0.02 0.04 0.01 0.02 0.01 4 6 -0.04 -0.02 0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 7 1 -0.02 0.00 0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 8 1 0.04 0.01 -0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 9 1 -0.06 -0.01 0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 10 1 0.03 -0.01 -0.02 0.02 0.00 -0.01 0.11 0.05 0.10 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.04 -0.02 0.04 0.11 0.06 -0.11 0.00 0.00 0.00 15 1 0.14 0.08 -0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 16 1 0.16 0.08 -0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 17 6 0.11 0.05 -0.11 0.04 0.02 -0.04 0.01 0.01 0.02 18 1 -0.44 -0.22 0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 19 1 -0.45 -0.20 0.44 -0.15 -0.07 0.15 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1146.1833 1168.0435 1182.6649 Red. masses -- 1.4810 9.6129 1.0941 Frc consts -- 1.1464 7.7272 0.9017 IR Inten -- 32.0041 180.8963 7.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.03 0.02 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 0.09 0.00 -0.03 0.02 0.00 0.03 3 6 0.00 0.09 0.04 -0.01 0.04 0.03 0.00 0.03 0.01 4 6 0.06 0.00 0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 5 6 -0.05 -0.04 -0.03 -0.01 -0.05 -0.04 0.01 -0.02 0.00 6 6 0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 -0.02 7 1 0.28 0.01 0.47 0.31 0.05 0.52 0.28 0.05 0.56 8 1 -0.20 0.34 -0.24 -0.24 0.10 0.03 -0.07 0.20 -0.07 9 1 0.07 -0.23 0.05 -0.02 -0.24 0.15 -0.09 0.17 -0.09 10 1 0.14 0.44 0.20 -0.02 0.03 0.00 -0.21 -0.62 -0.26 11 8 -0.01 -0.04 0.01 0.10 0.49 -0.07 0.00 -0.02 0.00 12 8 0.00 -0.01 -0.01 0.12 0.15 0.13 -0.01 -0.01 -0.01 13 16 0.01 0.03 0.00 -0.12 -0.32 -0.03 0.01 0.01 0.00 14 6 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 -0.01 0.00 15 1 -0.15 0.16 -0.08 -0.09 0.07 -0.02 0.00 0.01 0.00 16 1 0.07 0.02 0.07 0.01 0.01 0.00 0.03 0.00 0.03 17 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.03 0.01 0.00 0.01 18 1 0.12 -0.18 0.02 0.00 -0.10 0.06 -0.03 0.05 -0.01 19 1 0.01 0.08 0.05 -0.03 0.00 0.03 -0.01 -0.04 -0.03 34 35 36 A A A Frequencies -- 1243.9418 1305.8648 1328.8545 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6697 15.7604 19.1415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.01 0.05 -0.01 -0.04 -0.01 2 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 -0.04 3 6 -0.01 0.11 0.06 0.02 0.05 0.04 -0.02 0.08 0.02 4 6 0.08 0.00 0.08 0.03 0.02 0.04 -0.06 0.03 -0.05 5 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 0.02 0.03 0.02 6 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.02 -0.01 0.03 7 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 0.02 -0.03 0.02 8 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 0.06 -0.16 0.04 9 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 0.09 -0.11 0.08 10 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 0.02 -0.01 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 15 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 0.25 -0.34 0.09 16 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 0.32 0.12 0.40 17 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.03 0.02 18 1 0.08 -0.13 0.02 0.24 -0.31 0.09 0.25 -0.32 0.11 19 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 -0.10 -0.41 -0.31 37 38 39 A A A Frequencies -- 1344.5246 1371.1271 1433.9477 Red. masses -- 1.3759 2.4251 4.2639 Frc consts -- 1.4655 2.6862 5.1656 IR Inten -- 4.7634 26.3485 10.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 5 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 6 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 7 1 0.13 0.02 0.27 0.00 -0.04 -0.02 0.19 -0.15 0.34 8 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 9 1 -0.05 0.13 -0.03 0.22 -0.33 0.18 0.17 -0.31 0.20 10 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 18 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 19 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 40 41 42 A A A Frequencies -- 1491.1477 1600.3820 1761.1579 Red. masses -- 9.7078 8.6317 9.9171 Frc consts -- 12.7178 13.0254 18.1231 IR Inten -- 233.4127 50.8431 3.2512 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.02 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 8 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 9 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 10 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 15 1 0.00 0.03 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 18 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 19 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 43 44 45 A A A Frequencies -- 1767.6358 2723.0432 2728.1397 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6721 37.0497 40.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 9 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.07 0.08 10 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 17 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 18 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 19 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 46 47 48 A A A Frequencies -- 2736.1370 2743.3594 2753.0453 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1737 23.7529 127.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 7 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 8 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 49 50 51 A A A Frequencies -- 2771.0409 2779.5130 2788.2648 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3780 220.5251 122.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 8 1 0.04 0.07 0.11 0.01 0.02 0.04 -0.01 -0.02 -0.03 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 10 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 0.02 -0.02 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.02 15 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 -0.14 -0.18 -0.24 16 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 -0.12 0.28 0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.01 18 1 0.01 0.01 0.01 0.15 0.18 0.24 0.28 0.35 0.47 19 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 -0.43 0.30 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.060161638.209241927.25230 X 0.99027 -0.11578 0.07724 Y 0.11426 0.99317 0.02378 Z -0.07946 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29552 1.10165 0.93643 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.4 (Joules/Mol) 82.36984 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.45 211.04 260.78 319.66 (Kelvin) 363.75 426.74 471.74 481.98 577.62 615.02 655.11 706.40 791.45 858.68 868.64 1037.29 1121.25 1184.99 1209.63 1231.78 1319.07 1362.74 1366.69 1410.75 1423.49 1479.87 1495.77 1638.16 1649.10 1680.55 1701.59 1789.75 1878.85 1911.92 1934.47 1972.74 2063.13 2145.43 2302.59 2533.91 2543.23 3917.85 3925.18 3936.69 3947.08 3961.01 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115988D-43 -43.935589 -101.165432 Total V=0 0.276598D+17 16.441849 37.858757 Vib (Bot) 0.180473D-57 -57.743588 -132.959525 Vib (Bot) 1 0.387108D+01 0.587832 1.353534 Vib (Bot) 2 0.210336D+01 0.322914 0.743537 Vib (Bot) 3 0.138370D+01 0.141042 0.324761 Vib (Bot) 4 0.110767D+01 0.044409 0.102256 Vib (Bot) 5 0.889478D+00 -0.050865 -0.117120 Vib (Bot) 6 0.770934D+00 -0.112983 -0.260152 Vib (Bot) 7 0.642413D+00 -0.192186 -0.442525 Vib (Bot) 8 0.570609D+00 -0.243662 -0.561052 Vib (Bot) 9 0.556041D+00 -0.254893 -0.586913 Vib (Bot) 10 0.443488D+00 -0.353118 -0.813085 Vib (Bot) 11 0.408418D+00 -0.388895 -0.895465 Vib (Bot) 12 0.374992D+00 -0.425978 -0.980852 Vib (Bot) 13 0.337425D+00 -0.471823 -1.086413 Vib (Bot) 14 0.285264D+00 -0.544752 -1.254339 Vib (Bot) 15 0.251014D+00 -0.600301 -1.382245 Vib (Bot) 16 0.246374D+00 -0.608405 -1.400905 Vib (V=0) 0.430378D+03 2.633850 6.064664 Vib (V=0) 1 0.440324D+01 0.643772 1.482340 Vib (V=0) 2 0.266197D+01 0.425204 0.979068 Vib (V=0) 3 0.197127D+01 0.294745 0.678677 Vib (V=0) 4 0.171529D+01 0.234337 0.539582 Vib (V=0) 5 0.152038D+01 0.181952 0.418959 Vib (V=0) 6 0.141888D+01 0.151946 0.349867 Vib (V=0) 7 0.131406D+01 0.118615 0.273122 Vib (V=0) 8 0.125868D+01 0.099915 0.230063 Vib (V=0) 9 0.124778D+01 0.096140 0.221370 Vib (V=0) 10 0.116834D+01 0.067570 0.155586 Vib (V=0) 11 0.114560D+01 0.059035 0.135932 Vib (V=0) 12 0.112499D+01 0.051151 0.117779 Vib (V=0) 13 0.110320D+01 0.042656 0.098219 Vib (V=0) 14 0.107565D+01 0.031672 0.072927 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105740D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750733D+06 5.875485 13.528805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013966 0.000020362 0.000008121 2 6 -0.000001399 0.000004619 0.000023250 3 6 -0.000001964 -0.000002297 0.000001715 4 6 -0.000006626 0.000000555 -0.000004102 5 6 -0.000000134 -0.000010172 0.000002199 6 6 -0.000004260 -0.000018820 -0.000021358 7 1 -0.000002772 -0.000000888 -0.000002087 8 1 0.000001174 0.000001621 -0.000002568 9 1 0.000000600 0.000003922 -0.000001017 10 1 -0.000003278 -0.000002483 0.000002857 11 8 0.000005004 0.000002156 0.000002127 12 8 0.000001541 -0.000001764 0.000004799 13 16 -0.000003913 0.000002520 -0.000009851 14 6 0.000002542 -0.000000542 -0.000003391 15 1 -0.000000584 -0.000000168 0.000000447 16 1 0.000000440 0.000000302 -0.000000588 17 6 -0.000000690 0.000000865 -0.000000385 18 1 -0.000000380 -0.000000196 0.000000597 19 1 0.000000732 0.000000407 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023250 RMS 0.000006647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029738 RMS 0.000004928 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05448 0.07221 0.07905 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14736 0.15125 0.16088 Eigenvalues --- 0.18492 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27600 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37090 0.39171 0.44801 Eigenvalues --- 0.50192 0.53859 0.62492 0.75610 0.76645 Eigenvalues --- 0.81669 Eigenvectors required to have negative eigenvalues: R6 R15 D28 D36 R2 1 0.76464 -0.23249 0.18914 -0.18349 0.16938 D37 R1 R11 D1 D30 1 -0.16461 -0.16224 -0.15556 0.15019 0.14114 Angle between quadratic step and forces= 73.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015507 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 -0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66461 -0.00003 0.00000 -0.00007 -0.00007 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 -0.00001 0.00000 -0.00001 -0.00001 2.81132 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 3.62431 0.00000 0.00000 -0.00006 -0.00006 3.62425 R7 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00000 0.00000 0.00002 0.00002 2.62153 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 R15 2.78080 0.00000 0.00000 -0.00001 -0.00001 2.78079 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A2 2.11121 0.00000 0.00000 -0.00004 -0.00004 2.11117 A3 2.10170 0.00000 0.00000 0.00006 0.00006 2.10176 A4 2.08639 0.00001 0.00000 0.00008 0.00008 2.08647 A5 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A6 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67340 A7 2.04583 -0.00001 0.00000 -0.00004 -0.00004 2.04579 A8 1.63241 0.00000 0.00000 -0.00005 -0.00005 1.63235 A9 1.66842 0.00000 0.00000 -0.00002 -0.00002 1.66841 A10 2.01010 0.00000 0.00000 -0.00003 -0.00003 2.01007 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A13 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A14 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A15 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A16 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A17 2.02903 0.00000 0.00000 -0.00004 -0.00004 2.02899 A18 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A22 2.09580 0.00002 0.00000 0.00003 0.00003 2.09583 A23 2.28092 0.00001 0.00000 0.00016 0.00016 2.28108 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53187 0.00000 0.00000 0.00006 0.00006 -0.53181 D2 2.91659 0.00000 0.00000 -0.00002 -0.00002 2.91657 D3 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D4 2.77179 0.00000 0.00000 -0.00001 -0.00001 2.77177 D5 -0.06293 0.00000 0.00000 -0.00009 -0.00009 -0.06303 D6 -1.81074 0.00000 0.00000 -0.00007 -0.00007 -1.81080 D7 0.02234 0.00000 0.00000 -0.00001 -0.00001 0.02233 D8 -2.99120 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D9 3.00279 0.00000 0.00000 0.00005 0.00005 3.00284 D10 -0.01075 0.00000 0.00000 -0.00005 -0.00005 -0.01080 D11 0.51211 0.00000 0.00000 -0.00016 -0.00016 0.51195 D12 -2.61719 0.00000 0.00000 -0.00029 -0.00029 -2.61748 D13 -2.92503 0.00000 0.00000 -0.00008 -0.00008 -2.92510 D14 0.22887 0.00000 0.00000 -0.00022 -0.00022 0.22865 D15 -1.21221 0.00000 0.00000 -0.00013 -0.00013 -1.21234 D16 1.94169 -0.00001 0.00000 -0.00027 -0.00027 1.94142 D17 -1.12034 -0.00001 0.00000 -0.00004 -0.00004 -1.12037 D18 0.97747 0.00000 0.00000 0.00003 0.00003 0.97750 D19 3.03357 0.00000 0.00000 -0.00002 -0.00002 3.03355 D20 -0.01312 0.00000 0.00000 0.00018 0.00018 -0.01294 D21 -3.13865 0.00000 0.00000 0.00017 0.00017 -3.13848 D22 3.11569 0.00000 0.00000 0.00033 0.00033 3.11602 D23 -0.00983 0.00000 0.00000 0.00031 0.00031 -0.00952 D24 -0.02167 0.00000 0.00000 0.00014 0.00014 -0.02153 D25 3.12205 0.00000 0.00000 0.00013 0.00013 3.12218 D26 3.13337 0.00000 0.00000 -0.00001 -0.00001 3.13336 D27 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00612 D28 -0.47613 0.00000 0.00000 -0.00013 -0.00013 -0.47625 D29 3.04046 0.00000 0.00000 -0.00011 -0.00011 3.04035 D30 2.64974 0.00000 0.00000 -0.00011 -0.00011 2.64963 D31 -0.11686 0.00000 0.00000 -0.00009 -0.00009 -0.11695 D32 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D33 -0.00748 0.00000 0.00000 -0.00002 -0.00002 -0.00750 D34 0.01990 0.00000 0.00000 -0.00004 -0.00004 0.01985 D35 -3.13205 0.00000 0.00000 -0.00003 -0.00003 -3.13208 D36 0.49152 0.00000 0.00000 0.00004 0.00004 0.49156 D37 -2.77958 0.00000 0.00000 0.00014 0.00014 -2.77944 D38 -3.04095 0.00000 0.00000 0.00001 0.00001 -3.04095 D39 -0.02887 0.00000 0.00000 0.00011 0.00011 -0.02877 D40 -1.84487 -0.00001 0.00000 -0.00008 -0.00008 -1.84495 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-5.661492D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,12) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,14) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4263 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4715 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(17,18) 1.08 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9566 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9633 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4184 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5414 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.972 -DE/DX = 0.0 ! ! A6 A(1,2,12) 95.8789 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2176 -DE/DX = 0.0 ! ! A8 A(3,2,12) 93.5301 -DE/DX = 0.0 ! ! A9 A(8,2,12) 95.5936 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1703 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7071 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.1185 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2475 -DE/DX = 0.0 ! ! A14 A(3,4,17) 123.3441 -DE/DX = 0.0 ! ! A15 A(5,4,17) 121.4018 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6319 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2546 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4418 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7088 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3785 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4998 -DE/DX = 0.0 ! ! A22 A(2,12,13) 120.0806 -DE/DX = 0.0 ! ! A23 A(11,13,12) 130.687 -DE/DX = 0.0 ! ! A24 A(3,14,15) 123.5074 -DE/DX = 0.0 ! ! A25 A(3,14,16) 123.4155 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.2969 -DE/DX = 0.0 ! ! A28 A(4,17,19) 123.6917 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4742 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.1083 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 66.9666 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 158.8117 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.6059 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -103.7475 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.383 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 172.0471 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6161 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3415 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -149.9537 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.5917 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 13.1131 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -69.4544 -DE/DX = 0.0 ! ! D16 D(12,2,3,14) 111.2504 -DE/DX = 0.0 ! ! D17 D(1,2,12,13) -64.1906 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) 56.005 -DE/DX = 0.0 ! ! D19 D(8,2,12,13) 173.8107 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7519 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) -179.8312 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 178.5161 -DE/DX = 0.0 ! ! D23 D(14,3,4,17) -0.5632 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -1.2416 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 178.8804 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 179.5289 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -0.3491 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.28 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.2057 -DE/DX = 0.0 ! ! D30 D(17,4,5,6) 151.8188 -DE/DX = 0.0 ! ! D31 D(17,4,5,9) -6.6955 -DE/DX = 0.0 ! ! D32 D(3,4,17,18) -179.8357 -DE/DX = 0.0 ! ! D33 D(3,4,17,19) -0.4287 -DE/DX = 0.0 ! ! D34 D(5,4,17,18) 1.14 -DE/DX = 0.0 ! ! D35 D(5,4,17,19) -179.453 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1622 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -159.2582 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.2339 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6543 -DE/DX = 0.0 ! ! D40 D(2,12,13,11) -105.7032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.3004205441,-2.038152246,0.9369545596|C,-0 .9127267143,-1.6054390693,-0.2368985847|C,-1.6166981547,-0.2949964169, -0.2569998272|C,-1.07827882,0.7265839073,0.679796052|C,0.0664594191,0. 2841747075,1.5059132387|C,0.2096769509,-1.0604396822,1.8156583592|H,-0 .0847386882,-3.0884493458,1.0993136801|H,-1.1365771095,-2.3049352472,- 1.0446236949|H,0.5366236521,1.0473048367,2.1269071162|H,0.8157539889,- 1.3706518645,2.6673941654|O,1.4370564869,1.6140021585,-0.7998885747|O, 0.6787937662,-0.8968374591,-1.038954348|S,1.3740996835,0.2413856861,-0 .4173331639|C,-2.6663912751,-0.0944761885,-1.0653871508|H,-3.045022715 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:32:31 2018.